methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C21H30N4O6 — CID 156883480

IUPACmethyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)N(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N4O6/c1-14(2)12-25(24-21(29)31-13-15-7-5-4-6-8-15)20(28)23-17(19(27)30-3)11-16-9-10-22-18(16)26/h4-8,14,16-17H,9-13H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/t16-,17-/m0/s1
InChIKeyBKOWWOZRQKXJDL-IRXDYDNUSA-N
MW434.49 g/mol
LogP1.56
Rot. Bonds8

About methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 156883480) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID156883480
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Namemethyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)N(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N4O6/c1-14(2)12-25(24-21(29)31-13-15-7-5-4-6-8-15)20(28)23-17(19(27)30-3)11-16-9-10-22-18(16)26/h4-8,14,16-17H,9-13H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/t16-,17-/m0/s1
InChIKeyBKOWWOZRQKXJDL-IRXDYDNUSA-N
XLogP1.56
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[tert-butyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175379759
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
CID 166881821
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 90368691
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175379745
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829
benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate
CID 170285409
[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propylidene]oxidanium
CID 155907150
methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883491

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 156883480) is methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)N(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is BKOWWOZRQKXJDL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-14(2)12-25(24-21(29)31-13-15-7-5-4-6-8-15)20(28)23-17(19(27)30-3)11-16-9-10-22-18(16)26/h4-8,14,16-17H,9-13H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 434.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 156883480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).