(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid

C14H18N2O5 — CID 61191038

IUPAC(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
SMILESCc1cc(C)cc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-8-5-9(2)7-10(6-8)15-14(21)16-11(13(19)20)3-4-12(17)18/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t11-/m0/s1
InChIKeyHOEWQONZLYNXIS-NSHDSACASA-N
MW294.31 g/mol
LogP1.74
Rot. Bonds6

About (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid

(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid (PubChem CID 61191038) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
PubChem CID61191038
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
SMILESCc1cc(C)cc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-8-5-9(2)7-10(6-8)15-14(21)16-11(13(19)20)3-4-12(17)18/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t11-/m0/s1
InChIKeyHOEWQONZLYNXIS-NSHDSACASA-N
XLogP1.74
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
(2R)-2-[(5-methyl-3-pyridinyl)carbamoylamino]hexanedioic acid
CID 107841591
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid
CID 11180108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid (CID 61191038) is (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid is Cc1cc(C)cc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid?
The InChIKey is HOEWQONZLYNXIS-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8-5-9(2)7-10(6-8)15-14(21)16-11(13(19)20)3-4-12(17)18/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid?
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid has a molecular weight of 294.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 61191038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).