(3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid

C10H16N2O6 — CID 57394081

IUPAC(3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O
InChIInChI=1S/C10H16N2O6/c1-3-6(10(17)18)12-9(16)7(4-8(14)15)11-5(2)13/h6-7H,3-4H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1
InChIKeyRWYMEDWOJYWCQK-BQBZGAKWSA-N
MW260.25 g/mol
LogP-1.05
Rot. Bonds7

About (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid (PubChem CID 57394081) has the molecular formula C10H16N2O6 and a molecular weight of 260.25 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid
PubChem CID57394081
Molecular FormulaC10H16N2O6
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name(3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O
InChIInChI=1S/C10H16N2O6/c1-3-6(10(17)18)12-9(16)7(4-8(14)15)11-5(2)13/h6-7H,3-4H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1
InChIKeyRWYMEDWOJYWCQK-BQBZGAKWSA-N
XLogP-1.05
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-Acetyl-L-Aspartic Acid
CID 65065
N-Acetylaspartylglutamic acid
CID 188803
Aspartylglycine
CID 151148
Glycyl-L-aspartic acid
CID 97363
Asp-Lys
CID 6427003
N-acetyl-DL-aspartic acid
CID 97508
ZY-15106
CID 71120
Leucyl-Asparagine
CID 4128305
Val-Asp
CID 7009608
N-Acetylasparagine
CID 99715
Glycyl-L-asparagine
CID 99282
Ala-Ala-Ala
CID 5478845

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid (CID 57394081) is (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid is CC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O.
What is the InChIKey of (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid?
The InChIKey is RWYMEDWOJYWCQK-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16N2O6/c1-3-6(10(17)18)12-9(16)7(4-8(14)15)11-5(2)13/h6-7H,3-4H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 260.25 g/mol, XLogP of -1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(1S)-1-carboxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 57394081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).