(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid

C11H19NO5 — CID 91574406

IUPAC(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
SMILESO=CCCCCCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H19NO5/c13-7-4-2-1-3-5-10(15)12-9(6-8-14)11(16)17/h7,9,14H,1-6,8H2,(H,12,15)(H,16,17)/t9-/m0/s1
InChIKeyNRAFMPLXAJXFRX-VIFPVBQESA-N
MW245.27 g/mol
LogP0.09
Rot. Bonds10

About (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid

(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid (PubChem CID 91574406) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
PubChem CID91574406
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
SMILESO=CCCCCCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H19NO5/c13-7-4-2-1-3-5-10(15)12-9(6-8-14)11(16)17/h7,9,14H,1-6,8H2,(H,12,15)(H,16,17)/t9-/m0/s1
InChIKeyNRAFMPLXAJXFRX-VIFPVBQESA-N
XLogP0.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(18-oxooctadecanoylamino)pentanoic acid
CID 123209154
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
2-(18-oxooctadecanoylamino)propanedioic acid
CID 156679232
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-4-hydroxy-2-(3-oxotetradec-10-enoylamino)butanoic acid
CID 91394787
(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-[[(Z)-11-hydroxyundec-8-enoyl]amino]butanedioic acid
CID 89058879
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid (CID 91574406) is (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid is O=CCCCCCC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid?
The InChIKey is NRAFMPLXAJXFRX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO5/c13-7-4-2-1-3-5-10(15)12-9(6-8-14)11(16)17/h7,9,14H,1-6,8H2,(H,12,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid?
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid is sourced from PubChem (CID 91574406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).