(2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C28H33N5O12S — CID 11082889

IUPAC(2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C28H33N5O12S/c1-2-3-13-44-25(35)15-29-26(36)21(17-46-23-11-9-19(32(40)41)14-22(23)33(42)43)30-24(34)12-10-20(27(37)38)31-28(39)45-16-18-7-5-4-6-8-18/h4-9,11,14,20-21H,2-3,10,12-13,15-17H2,1H3,(H,29,36)(H,30,34)(H,31,39)(H,37,38)/t20-,21-/m0/s1
InChIKeyMDVPAOKIEFJFSU-SFTDATJTSA-N
MW663.66 g/mol
LogP2.70
Rot. Bonds19

About (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 11082889) has the molecular formula C28H33N5O12S and a molecular weight of 663.66 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID11082889
Molecular FormulaC28H33N5O12S
Molecular Weight663.66 g/mol
Exact Mass663.18
IUPAC Name(2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C28H33N5O12S/c1-2-3-13-44-25(35)15-29-26(36)21(17-46-23-11-9-19(32(40)41)14-22(23)33(42)43)30-24(34)12-10-20(27(37)38)31-28(39)45-16-18-7-5-4-6-8-18/h4-9,11,14,20-21H,2-3,10,12-13,15-17H2,1H3,(H,29,36)(H,30,34)(H,31,39)(H,37,38)/t20-,21-/m0/s1
InChIKeyMDVPAOKIEFJFSU-SFTDATJTSA-N
XLogP2.70
TPSA246.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.66
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(4-methylpentanoylamino)-5-oxopentanoate
CID 134136199
butyl (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-2-(2,4-dinitroanilino)-5-oxopentanoate
CID 134150161
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate
CID 91317984
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25322935
benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 99653640
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl (2R)-2-[[(2S)-2-(carbonochloridoylamino)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]-3-[(2R)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]sulfanylpropan-2-yl]amino]pentanoate
CID 130272741
3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
CID 70169586
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 11082889) is (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is CCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is MDVPAOKIEFJFSU-SFTDATJTSA-N. The full InChI is InChI=1S/C28H33N5O12S/c1-2-3-13-44-25(35)15-29-26(36)21(17-46-23-11-9-19(32(40)41)14-22(23)33(42)43)30-24(34)12-10-20(27(37)38)31-28(39)45-16-18-7-5-4-6-8-18/h4-9,11,14,20-21H,2-3,10,12-13,15-17H2,1H3,(H,29,36)(H,30,34)(H,31,39)(H,37,38)/t20-,21-/m0/s1.
What are the key properties of (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 663.66 g/mol, XLogP of 2.70, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 11082889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).