(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid

C10H18N2O5 — CID 22823990

IUPAC(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid
SMILESCC(C)OC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(2)17-10(16)6(3)12-9(15)7(11)4-8(13)14/h5-7H,4,11H2,1-3H3,(H,12,15)(H,13,14)/t6-,7+/m1/s1
InChIKeyDHBGWXOAFRSYRC-RQJHMYQMSA-N
MW246.26 g/mol
LogP-0.76
Rot. Bonds6

About (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid (PubChem CID 22823990) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid
PubChem CID22823990
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid
SMILESCC(C)OC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(2)17-10(16)6(3)12-9(15)7(11)4-8(13)14/h5-7H,4,11H2,1-3H3,(H,12,15)(H,13,14)/t6-,7+/m1/s1
InChIKeyDHBGWXOAFRSYRC-RQJHMYQMSA-N
XLogP-0.76
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid with MolForge

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Related Compounds

Aspartylglycine
CID 151148
(3S)-3-amino-3-((carboxymethyl)carbamoyl)propanoic acid
CID 302429
Thr-Asp
CID 7016067
Aspartyl-aspartic acid
CID 471583
NoName_1308
CID 332965
H-Asp-Ala-Asp-Asp-OH
CID 10094442
Asp-Ala-Asp
CID 44271740
Asp-Ala
CID 4677380
Aspartylvaline
CID 4991131
Aspartylasparagine
CID 18218190
Aspartylthreonine
CID 64896714
Ala-Asp-Gly
CID 13891595

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid (CID 22823990) is (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid is CC(C)OC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid?
The InChIKey is DHBGWXOAFRSYRC-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-5(2)17-10(16)6(3)12-9(15)7(11)4-8(13)14/h5-7H,4,11H2,1-3H3,(H,12,15)(H,13,14)/t6-,7+/m1/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid has a molecular weight of 246.26 g/mol, XLogP of -0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 22823990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).