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

C16H18N2O4 — CID 10859609

IUPACmethyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CO)[nH]1
InChIInChI=1S/C16H18N2O4/c1-22-16(21)14(9-11-5-3-2-4-6-11)18-15(20)13-8-7-12(10-19)17-13/h2-8,14,17,19H,9-10H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyLDFVOOHKZWSYKE-AWEZNQCLSA-N
MW302.33 g/mol
LogP1.02
Rot. Bonds6

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

methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10859609) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID10859609
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CO)[nH]1
InChIInChI=1S/C16H18N2O4/c1-22-16(21)14(9-11-5-3-2-4-6-11)18-15(20)13-8-7-12(10-19)17-13/h2-8,14,17,19H,9-10H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyLDFVOOHKZWSYKE-AWEZNQCLSA-N
XLogP1.02
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate
CID 10914020
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
(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
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate (CID 10859609) is methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CO)[nH]1.
What is the InChIKey of methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is LDFVOOHKZWSYKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-16(21)14(9-11-5-3-2-4-6-11)18-15(20)13-8-7-12(10-19)17-13/h2-8,14,17,19H,9-10H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 302.33 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(hydroxymethyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10859609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).