(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid

C12H15ClN2O5S — CID 61439625

IUPAC(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H15ClN2O5S/c1-15(6-7-2-4-9(13)21-7)12(20)14-8(11(18)19)3-5-10(16)17/h2,4,8H,3,5-6H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyABXVAHSOJQGMPW-QMMMGPOBSA-N
MW334.78 g/mol
LogP1.86
Rot. Bonds7

About (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid

(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 61439625) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
PubChem CID61439625
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H15ClN2O5S/c1-15(6-7-2-4-9(13)21-7)12(20)14-8(11(18)19)3-5-10(16)17/h2,4,8H,3,5-6H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t8-/m0/s1
InChIKeyABXVAHSOJQGMPW-QMMMGPOBSA-N
XLogP1.86
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82849068
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 61440287
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 114144624
1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)urea
CID 51099427
N-[(5-chlorothiophen-2-yl)methyl]-N,2-dimethyl-3-(methylamino)propanamide
CID 79196449
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
CID 115256176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid (CID 61439625) is (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid is CN(Cc1ccc(Cl)s1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is ABXVAHSOJQGMPW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-15(6-7-2-4-9(13)21-7)12(20)14-8(11(18)19)3-5-10(16)17/h2,4,8H,3,5-6H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid?
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 334.78 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 61439625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).