(2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid

C9H17NO4 — CID 87527304

IUPAC(2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCN[C@H](C(=O)O)C(=O)CO
InChIInChI=1S/C9H17NO4/c1-2-3-4-5-10-8(9(13)14)7(12)6-11/h8,10-11H,2-6H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyNVSUTVVRVOGHMA-QMMMGPOBSA-N
MW203.24 g/mol
LogP-0.22
Rot. Bonds8

About (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid

(2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid (PubChem CID 87527304) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid
PubChem CID87527304
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCN[C@H](C(=O)O)C(=O)CO
InChIInChI=1S/C9H17NO4/c1-2-3-4-5-10-8(9(13)14)7(12)6-11/h8,10-11H,2-6H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyNVSUTVVRVOGHMA-QMMMGPOBSA-N
XLogP-0.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(pentylamino)propanoic acid
CID 43467235
2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid
CID 174940544
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate
CID 174940543
CID 162321120
CID 162321120
sodium;hydride;methane;2-(pentylamino)propanoic acid
CID 174916781
2-methyl-3-(pentylamino)butanoic acid
CID 79391822
tris(2-aminoethanol);2-(dodecylamino)propanoic acid
CID 173055102
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid (CID 87527304) is (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid is CCCCCN[C@H](C(=O)O)C(=O)CO.
What is the InChIKey of (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid?
The InChIKey is NVSUTVVRVOGHMA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO4/c1-2-3-4-5-10-8(9(13)14)7(12)6-11/h8,10-11H,2-6H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid?
(2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-3-oxo-2-(pentylamino)butanoic acid is sourced from PubChem (CID 87527304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).