(2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid

C13H21NO6 — CID 174693091

IUPAC(2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid
SMILESCC(C(=O)O)=C(C)N(CC(=O)O)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H21NO6/c1-7(2)5-10(13(19)20)14(6-11(15)16)9(4)8(3)12(17)18/h7,10H,5-6H2,1-4H3,(H,15,16)(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyLLZANKVMNVGYFQ-JTQLQIEISA-N
MW287.31 g/mol
LogP1.25
Rot. Bonds8

About (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid

(2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid (PubChem CID 174693091) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid
PubChem CID174693091
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid
SMILESCC(C(=O)O)=C(C)N(CC(=O)O)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H21NO6/c1-7(2)5-10(13(19)20)14(6-11(15)16)9(4)8(3)12(17)18/h7,10H,5-6H2,1-4H3,(H,15,16)(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyLLZANKVMNVGYFQ-JTQLQIEISA-N
XLogP1.25
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-3-phenylpropanoyl)-(carboxymethyl)amino]-4-methylpentanoic acid
CID 118324918
(2S)-4-methyl-2-[2-methylpropanoyl(2-methylpropyl)amino]pentanoic acid
CID 54292469
(2S)-2-(dibromoamino)-4-methylpentanoic acid
CID 57045725
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
2-[2-carboxyethyl(3-methylbut-2-enoyl)amino]-4-methylpentanoic acid
CID 82326196
4-methyl-2-[propanoyl(sulfanyl)amino]pentanoic acid
CID 87491523
(2R)-2-[acetyl-[(2,5-dioxopyrrolidin-1-yl)methyl]amino]-4-methylpentanoic acid
CID 1219934
(2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid
CID 139761783
(2S)-2-[bis(methoxycarbonyl)amino]-4-methylpentanoic acid
CID 174649124
2-[methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215
(2R)-2-[bis(methylsulfamoyl)amino]-4-methylpentanoic acid
CID 141451916
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid (CID 174693091) is (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid is CC(C(=O)O)=C(C)N(CC(=O)O)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid?
The InChIKey is LLZANKVMNVGYFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO6/c1-7(2)5-10(13(19)20)14(6-11(15)16)9(4)8(3)12(17)18/h7,10H,5-6H2,1-4H3,(H,15,16)(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid?
(2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-carboxybut-2-en-2-yl(carboxymethyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 174693091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).