methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate

C17H18N2O4 — CID 10914020

IUPACmethyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)=O)[nH]1
InChIInChI=1S/C17H18N2O4/c1-11(20)13-8-9-14(18-13)16(21)19-15(17(22)23-2)10-12-6-4-3-5-7-12/h3-9,15,18H,10H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyUYQFQGNNQSYDRP-HNNXBMFYSA-N
MW314.34 g/mol
LogP1.73
Rot. Bonds6

About methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate (PubChem CID 10914020) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate
PubChem CID10914020
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)=O)[nH]1
InChIInChI=1S/C17H18N2O4/c1-11(20)13-8-9-14(18-13)16(21)19-15(17(22)23-2)10-12-6-4-3-5-7-12/h3-9,15,18H,10H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyUYQFQGNNQSYDRP-HNNXBMFYSA-N
XLogP1.73
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate
CID 10859609
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate
CID 110192016
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate (CID 10914020) is methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)=O)[nH]1.
What is the InChIKey of methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is UYQFQGNNQSYDRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11(20)13-8-9-14(18-13)16(21)19-15(17(22)23-2)10-12-6-4-3-5-7-12/h3-9,15,18H,10H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 314.34 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 10914020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).