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

C12H15N3O5 — CID 11507437

IUPAC3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid
SMILESN[C@@H](CNC(=O)NCc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H15N3O5/c13-9(11(18)19)6-15-12(20)14-5-7-2-1-3-8(4-7)10(16)17/h1-4,9H,5-6,13H2,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyFSMACDCVLPMADR-VIFPVBQESA-N
MW281.27 g/mol
LogP-0.40
Rot. Bonds6

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

3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid (PubChem CID 11507437) 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]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid
PubChem CID11507437
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid
SMILESN[C@@H](CNC(=O)NCc1cccc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H15N3O5/c13-9(11(18)19)6-15-12(20)14-5-7-2-1-3-8(4-7)10(16)17/h1-4,9H,5-6,13H2,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyFSMACDCVLPMADR-VIFPVBQESA-N
XLogP-0.40
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid (CID 11507437) is 3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid is N[C@@H](CNC(=O)NCc1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is FSMACDCVLPMADR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O5/c13-9(11(18)19)6-15-12(20)14-5-7-2-1-3-8(4-7)10(16)17/h1-4,9H,5-6,13H2,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m0/s1.
What are the key properties of 3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid?
3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 281.27 g/mol, XLogP of -0.40, 6 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]methyl]benzoic acid is sourced from PubChem (CID 11507437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).