3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid

C12H15N3O5 — CID 53379293

IUPAC3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)NC[C@H](N)C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-6-7(10(16)17)3-2-4-9(6)15-12(20)14-5-8(13)11(18)19/h2-4,8H,5,13H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m0/s1
InChIKeyHUUUAAHQYGNPSQ-QMMMGPOBSA-N
MW281.27 g/mol
LogP0.23
Rot. Bonds5

About 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid

3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid (PubChem CID 53379293) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
PubChem CID53379293
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)NC[C@H](N)C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-6-7(10(16)17)3-2-4-9(6)15-12(20)14-5-8(13)11(18)19/h2-4,8H,5,13H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m0/s1
InChIKeyHUUUAAHQYGNPSQ-QMMMGPOBSA-N
XLogP0.23
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
CID 62947767
3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid
CID 113465132
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104907066
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
CID 62948260
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
CID 62947061
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid (CID 53379293) is 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid is Cc1c(NC(=O)NC[C@H](N)C(=O)O)cccc1C(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid?
The InChIKey is HUUUAAHQYGNPSQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-6-7(10(16)17)3-2-4-9(6)15-12(20)14-5-8(13)11(18)19/h2-4,8H,5,13H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid?
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.23, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid is sourced from PubChem (CID 53379293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).