(3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid

C14H27N3O4 — CID 18601643

IUPAC(3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid
SMILESCC(C)CC(C)(C)C(=O)N[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H27N3O4/c1-8(2)7-14(4,5)13(21)17-9(3)16-12(20)10(15)6-11(18)19/h8-10H,6-7,15H2,1-5H3,(H,16,20)(H,17,21)(H,18,19)/t9-,10-/m0/s1
InChIKeyLQXZHFSHMGEXRF-UWVGGRQHSA-N
MW301.39 g/mol
LogP0.44
Rot. Bonds8

About (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid (PubChem CID 18601643) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid
PubChem CID18601643
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid
SMILESCC(C)CC(C)(C)C(=O)N[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H27N3O4/c1-8(2)7-14(4,5)13(21)17-9(3)16-12(20)10(15)6-11(18)19/h8-10H,6-7,15H2,1-5H3,(H,16,20)(H,17,21)(H,18,19)/t9-,10-/m0/s1
InChIKeyLQXZHFSHMGEXRF-UWVGGRQHSA-N
XLogP0.44
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid (CID 18601643) is (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid is CC(C)CC(C)(C)C(=O)N[C@@H](C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid?
The InChIKey is LQXZHFSHMGEXRF-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-8(2)7-14(4,5)13(21)17-9(3)16-12(20)10(15)6-11(18)19/h8-10H,6-7,15H2,1-5H3,(H,16,20)(H,17,21)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid has a molecular weight of 301.39 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(1R)-1-(2,2,4-trimethylpentanoylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 18601643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).