(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid

C14H16N2O6 — CID 40571628

IUPAC(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C14H16N2O6/c1-7(13(19)20)15-11(17)9-4-3-5-10(6-9)12(18)16-8(2)14(21)22/h3-8H,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-/m0/s1
InChIKeyLHKRKQPIFWIFHX-YUMQZZPRSA-N
MW308.29 g/mol
LogP0.09
Rot. Bonds6

About (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid

(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid (PubChem CID 40571628) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
PubChem CID40571628
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C14H16N2O6/c1-7(13(19)20)15-11(17)9-4-3-5-10(6-9)12(18)16-8(2)14(21)22/h3-8H,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-/m0/s1
InChIKeyLHKRKQPIFWIFHX-YUMQZZPRSA-N
XLogP0.09
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(3-hydroxybenzoyl)amino]propanoic acid
CID 20848017
(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid
CID 102421825
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
(2R)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119369801
2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119348612
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
2-[(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 16778253
3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid
CID 43545835
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid (CID 40571628) is (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid is C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C(=O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid?
The InChIKey is LHKRKQPIFWIFHX-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-7(13(19)20)15-11(17)9-4-3-5-10(6-9)12(18)16-8(2)14(21)22/h3-8H,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid?
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid has a molecular weight of 308.29 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 40571628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).