(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid

C14H17ClN2O4 — CID 100730213

IUPAC(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid
SMILESCc1ccc(NC(=O)N[C@H](C(=O)O)[C@@H]2CCOC2)cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-8-2-3-10(6-11(8)15)16-14(20)17-12(13(18)19)9-4-5-21-7-9/h2-3,6,9,12H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)/t9-,12+/m1/s1
InChIKeyZWNMVAIMFZTRQS-SKDRFNHKSA-N
MW312.75 g/mol
LogP2.26
Rot. Bonds4

About (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid

(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid (PubChem CID 100730213) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid
PubChem CID100730213
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid
SMILESCc1ccc(NC(=O)N[C@H](C(=O)O)[C@@H]2CCOC2)cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-8-2-3-10(6-11(8)15)16-14(20)17-12(13(18)19)9-4-5-21-7-9/h2-3,6,9,12H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)/t9-,12+/m1/s1
InChIKeyZWNMVAIMFZTRQS-SKDRFNHKSA-N
XLogP2.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62695830
2-[(3-chloro-4-methylphenyl)methylamino]-2-(oxan-4-yl)acetic acid
CID 166253483
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
2-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-2-(oxan-3-yl)acetic acid
CID 119037277
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
1-(3-chloro-4-methylphenyl)-3-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)urea
CID 71858414
N-(3-chloro-4-methylphenyl)-2-[[(3R)-oxolan-3-yl]methoxy]acetamide
CID 95346415
1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 127038916
1-(4-chloro-3-methoxyphenyl)-3-[(1R)-1-(oxan-4-yl)ethyl]urea
CID 99841324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid (CID 100730213) is (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid is Cc1ccc(NC(=O)N[C@H](C(=O)O)[C@@H]2CCOC2)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid?
The InChIKey is ZWNMVAIMFZTRQS-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8-2-3-10(6-11(8)15)16-14(20)17-12(13(18)19)9-4-5-21-7-9/h2-3,6,9,12H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)/t9-,12+/m1/s1.
What are the key properties of (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid?
(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid has a molecular weight of 312.75 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-2-[(3S)-oxolan-3-yl]acetic acid is sourced from PubChem (CID 100730213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).