(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid

C16H28N2O6 — CID 146381737

IUPAC(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C16H28N2O6/c1-4-5-6-7-8-9-13(19)18-12(10-14(20)21)15(22)17-11(2)16(23)24-3/h11-12H,4-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyQCFJLWBBSIIWJL-NWDGAFQWSA-N
MW344.41 g/mol
LogP0.98
Rot. Bonds12

About (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid

(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid (PubChem CID 146381737) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
PubChem CID146381737
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
SMILESCCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C16H28N2O6/c1-4-5-6-7-8-9-13(19)18-12(10-14(20)21)15(22)17-11(2)16(23)24-3/h11-12H,4-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyQCFJLWBBSIIWJL-NWDGAFQWSA-N
XLogP0.98
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 14210835
4-[[2-[[2-[[2-(2-aminoprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(heptanoylamino)-4-oxobutanoic acid
CID 139455857
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
methyl 2-(pentanoylamino)propanoate
CID 541659
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
6-[[(2R)-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 163407483

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid (CID 146381737) is (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid is CCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid?
The InChIKey is QCFJLWBBSIIWJL-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-4-5-6-7-8-9-13(19)18-12(10-14(20)21)15(22)17-11(2)16(23)24-3/h11-12H,4-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t11-,12+/m0/s1.
What are the key properties of (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid?
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid has a molecular weight of 344.41 g/mol, XLogP of 0.98, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 146381737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).