methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C21H31N3O7 — CID 100980234

IUPACmethyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CN(CCNC(=O)OC(C)(C)C)C(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O7/c1-15(25)24(12-11-22-19(27)31-21(2,3)4)13-17(18(26)29-5)23-20(28)30-14-16-9-7-6-8-10-16/h6-10,17H,11-14H2,1-5H3,(H,22,27)(H,23,28)/t17-/m0/s1
InChIKeyWYAWYZULGJBRDQ-KRWDZBQOSA-N
MW437.49 g/mol
LogP1.83
Rot. Bonds9

About methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 100980234) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID100980234
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Namemethyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CN(CCNC(=O)OC(C)(C)C)C(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O7/c1-15(25)24(12-11-22-19(27)31-21(2,3)4)13-17(18(26)29-5)23-20(28)30-14-16-9-7-6-8-10-16/h6-10,17H,11-14H2,1-5H3,(H,22,27)(H,23,28)/t17-/m0/s1
InChIKeyWYAWYZULGJBRDQ-KRWDZBQOSA-N
XLogP1.83
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 100980235
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 58903925
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
CID 66879237
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl (2S)-3-[acetyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 170214413
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 100980234) is methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CN(CCNC(=O)OC(C)(C)C)C(C)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is WYAWYZULGJBRDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-15(25)24(12-11-22-19(27)31-21(2,3)4)13-17(18(26)29-5)23-20(28)30-14-16-9-7-6-8-10-16/h6-10,17H,11-14H2,1-5H3,(H,22,27)(H,23,28)/t17-/m0/s1.
What are the key properties of methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 437.49 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 100980234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).