(2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid

C16H29NO5 — CID 87788888

IUPAC(2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid
SMILESCCCCCCCCCCC(=O)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(19)15(20)17-13(11-12-18)16(21)22/h13,18H,2-12H2,1H3,(H,17,20)(H,21,22)/t13-/m0/s1
InChIKeySWFHMRZFXBGLQO-ZDUSSCGKSA-N
MW315.41 g/mol
LogP2.04
Rot. Bonds14

About (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid

(2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid (PubChem CID 87788888) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid
PubChem CID87788888
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name(2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid
SMILESCCCCCCCCCCC(=O)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(19)15(20)17-13(11-12-18)16(21)22/h13,18H,2-12H2,1H3,(H,17,20)(H,21,22)/t13-/m0/s1
InChIKeySWFHMRZFXBGLQO-ZDUSSCGKSA-N
XLogP2.04
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2R)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
CID 53318776
(2S)-2-(2-oxohexadecanoylamino)propanoic acid
CID 127025412
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
CID 53322243
(2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid
CID 54143537
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
2-(4-hydroxybutanoylamino)heptanoic acid
CID 170404241

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid (CID 87788888) is (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid is CCCCCCCCCCC(=O)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid?
The InChIKey is SWFHMRZFXBGLQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(19)15(20)17-13(11-12-18)16(21)22/h13,18H,2-12H2,1H3,(H,17,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid?
(2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid has a molecular weight of 315.41 g/mol, XLogP of 2.04, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid is sourced from PubChem (CID 87788888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).