3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

C17H17N3O7S — CID 118732843

IUPAC3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c(C(=O)O)s2)cc1
InChIInChI=1S/C17H17N3O7S/c1-27-9-4-2-8(3-5-9)12-6-10(14(28-12)16(24)25)19-17(26)20-11(15(22)23)7-13(18)21/h2-6,11H,7H2,1H3,(H2,18,21)(H,22,23)(H,24,25)(H2,19,20,26)/t11-/m0/s1
InChIKeyGFMWPELIMBBMFB-NSHDSACASA-N
MW407.40 g/mol
LogP1.57
Rot. Bonds8

About 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid

3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 118732843) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
PubChem CID118732843
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2cc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c(C(=O)O)s2)cc1
InChIInChI=1S/C17H17N3O7S/c1-27-9-4-2-8(3-5-9)12-6-10(14(28-12)16(24)25)19-17(26)20-11(15(22)23)7-13(18)21/h2-6,11H,7H2,1H3,(H2,18,21)(H,22,23)(H,24,25)(H2,19,20,26)/t11-/m0/s1
InChIKeyGFMWPELIMBBMFB-NSHDSACASA-N
XLogP1.57
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid
CID 118732852
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 16776649
5-(3,4-dichlorophenyl)-3-(propan-2-ylcarbamoylamino)thiophene-2-carboxylic acid
CID 71739952
3-[[2,6-dichloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 57423655
3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 71739691
4-amino-2-[[2-(2-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 43216762
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid (CID 118732843) is 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is COc1ccc(-c2cc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is GFMWPELIMBBMFB-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O7S/c1-27-9-4-2-8(3-5-9)12-6-10(14(28-12)16(24)25)19-17(26)20-11(15(22)23)7-13(18)21/h2-6,11H,7H2,1H3,(H2,18,21)(H,22,23)(H,24,25)(H2,19,20,26)/t11-/m0/s1.
What are the key properties of 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid?
3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 407.40 g/mol, XLogP of 1.57, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 118732843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).