(4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid

C26H39N3O9 — CID 54301337

IUPAC(4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)[C@@H](CCC(=O)O)N(C(=O)OCc1ccccc1)C(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O9/c1-5-36-23(33)20(14-15-21(30)31)29(25(35)37-17-18-11-7-6-8-12-18)22(32)19(27)13-9-10-16-28-24(34)38-26(2,3)4/h6-8,11-12,19-20H,5,9-10,13-17,27H2,1-4H3,(H,28,34)(H,30,31)/t19-,20+/m0/s1
InChIKeySEKHVNUQGIHTHH-VQTJNVASSA-N
MW537.61 g/mol
LogP2.97
Rot. Bonds14

About (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid

(4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 54301337) has the molecular formula C26H39N3O9 and a molecular weight of 537.61 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid
PubChem CID54301337
Molecular FormulaC26H39N3O9
Molecular Weight537.61 g/mol
Exact Mass537.27
IUPAC Name(4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)[C@@H](CCC(=O)O)N(C(=O)OCc1ccccc1)C(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O9/c1-5-36-23(33)20(14-15-21(30)31)29(25(35)37-17-18-11-7-6-8-12-18)22(32)19(27)13-9-10-16-28-24(34)38-26(2,3)4/h6-8,11-12,19-20H,5,9-10,13-17,27H2,1-4H3,(H,28,34)(H,30,31)/t19-,20+/m0/s1
InChIKeySEKHVNUQGIHTHH-VQTJNVASSA-N
XLogP2.97
TPSA174.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
CID 18607807
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate
CID 159668272
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14406836

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid (CID 54301337) is (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)[C@@H](CCC(=O)O)N(C(=O)OCc1ccccc1)C(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is SEKHVNUQGIHTHH-VQTJNVASSA-N. The full InChI is InChI=1S/C26H39N3O9/c1-5-36-23(33)20(14-15-21(30)31)29(25(35)37-17-18-11-7-6-8-12-18)22(32)19(27)13-9-10-16-28-24(34)38-26(2,3)4/h6-8,11-12,19-20H,5,9-10,13-17,27H2,1-4H3,(H,28,34)(H,30,31)/t19-,20+/m0/s1.
What are the key properties of (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid?
(4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 537.61 g/mol, XLogP of 2.97, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-phenylmethoxycarbonylamino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 54301337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).