(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid

C12H13BrN2O5 — CID 61190320

IUPAC(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c13-7-2-1-3-8(6-7)14-12(20)15-9(11(18)19)4-5-10(16)17/h1-3,6,9H,4-5H2,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyCZVROXGNWZROIO-VIFPVBQESA-N
MW345.15 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid

(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid (PubChem CID 61190320) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
PubChem CID61190320
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c13-7-2-1-3-8(6-7)14-12(20)15-9(11(18)19)4-5-10(16)17/h1-3,6,9H,4-5H2,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyCZVROXGNWZROIO-VIFPVBQESA-N
XLogP1.89
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
CID 107838137
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid (CID 61190320) is (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid?
The InChIKey is CZVROXGNWZROIO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-7-2-1-3-8(6-7)14-12(20)15-9(11(18)19)4-5-10(16)17/h1-3,6,9H,4-5H2,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid?
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid has a molecular weight of 345.15 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 61190320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).