(3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid

C10H20N2O4 — CID 87235312

IUPAC(3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid
SMILESCCC(CCCO)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C10H20N2O4/c1-2-7(4-3-5-13)12-10(16)8(11)6-9(14)15/h7-8,13H,2-6,11H2,1H3,(H,12,16)(H,14,15)/t7?,8-/m0/s1
InChIKeySYPKUHWBHDZENN-MQWKRIRWSA-N
MW232.28 g/mol
LogP-0.54
Rot. Bonds8

About (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid

(3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid (PubChem CID 87235312) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid
PubChem CID87235312
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid
SMILESCCC(CCCO)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C10H20N2O4/c1-2-7(4-3-5-13)12-10(16)8(11)6-9(14)15/h7-8,13H,2-6,11H2,1H3,(H,12,16)(H,14,15)/t7?,8-/m0/s1
InChIKeySYPKUHWBHDZENN-MQWKRIRWSA-N
XLogP-0.54
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 107222531
(2S)-2-amino-N-hexan-3-ylpentanamide
CID 107569552
(3S)-3-amino-4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoic acid
CID 22791850
(2S)-2-amino-N-[(2S)-1-hydroxybutan-2-yl]pentanamide
CID 107571000
2-amino-N-[(2S)-1-hydroxybutan-2-yl]pentanamide
CID 107222375
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
(2S)-2-amino-N-(1-hydroxybutan-2-yl)hexanamide
CID 107143870
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046
2-amino-N-(1-hydroxybutan-2-yl)-4-methylpentanamide
CID 43500021
(2R)-2-amino-N-octan-4-ylbutanamide
CID 104878219

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid (CID 87235312) is (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid is CCC(CCCO)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid?
The InChIKey is SYPKUHWBHDZENN-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-2-7(4-3-5-13)12-10(16)8(11)6-9(14)15/h7-8,13H,2-6,11H2,1H3,(H,12,16)(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid?
(3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid has a molecular weight of 232.28 g/mol, XLogP of -0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 87235312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).