(3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid

C11H20N2O5 — CID 18655390

IUPAC(3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C11H20N2O5/c1-7(2)6-13(4-3-9(14)15)11(18)8(12)5-10(16)17/h7-8H,3-6,12H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyQRQRJNQIUAZQKQ-QMMMGPOBSA-N
MW260.29 g/mol
LogP-0.25
Rot. Bonds8

About (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid

(3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid (PubChem CID 18655390) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid
PubChem CID18655390
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C11H20N2O5/c1-7(2)6-13(4-3-9(14)15)11(18)8(12)5-10(16)17/h7-8H,3-6,12H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyQRQRJNQIUAZQKQ-QMMMGPOBSA-N
XLogP-0.25
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Aspartylleucine
CID 332962
Val-Asp
CID 7009608
Sakacin A
CID 382302
(S)-2-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid
CID 44301469
Asp-Leu-Gly
CID 118736097
(S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid
CID 11206225
H-Asp-Ala-Asp-Asp-OH
CID 10094442
(S)-3-((S)-2-((S)-2-Acetamido-3-methylbutanamido)propanamido)-4-oxobutanoic acid
CID 644194
Asp-Ala-Asp
CID 44271740
Asp-Ala
CID 4677380
Aspartylvaline
CID 4991131
Aspartylisoleucine
CID 21845165

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid (CID 18655390) is (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid is CC(C)CN(CCC(=O)O)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is QRQRJNQIUAZQKQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-7(2)6-13(4-3-9(14)15)11(18)8(12)5-10(16)17/h7-8H,3-6,12H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[2-carboxyethyl(2-methylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18655390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).