(2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid

C9H17NO3 — CID 54358626

IUPAC(2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid
SMILESC=CC(CO)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-4-7(5-11)10-8(6(2)3)9(12)13/h4,6-8,10-11H,1,5H2,2-3H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyUKWXGBZWYMGFTJ-MQWKRIRWSA-N
MW187.24 g/mol
LogP0.23
Rot. Bonds6

About (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid

(2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid (PubChem CID 54358626) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid
PubChem CID54358626
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid
SMILESC=CC(CO)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-4-7(5-11)10-8(6(2)3)9(12)13/h4,6-8,10-11H,1,5H2,2-3H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyUKWXGBZWYMGFTJ-MQWKRIRWSA-N
XLogP0.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylbut-3-en-2-yl)valine
CID 10535522
n-(2-Hydroxy-3-butenyl)valine
CID 53960701
L-Valine, N-(2-hydroxy-3-butenyl)-
CID 71342819
Hydroxybutenylvaline
CID 129717939
N-3-Buten-1-ylvaline
CID 20341504
3-Methyl-2-(2-methylprop-2-enylamino)butanoic acid
CID 43468785
(2S)-2-(hept-6-enylamino)-3-methylbutanoic acid
CID 44221524
(2S)-2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid
CID 57617147
Methyl 2-[(4-hydroxybutyl)amino]pent-4-enoate
CID 71447118
Methyl 2-[(3-hydroxypropyl)amino]pent-4-enoate
CID 71447119
2-(Hept-6-enylamino)-3-methylbutanoic acid
CID 74955502
2-(But-3-enoxycarbonylamino)-3-methylbutanoic acid
CID 76626606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid (CID 54358626) is (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid is C=CC(CO)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid?
The InChIKey is UKWXGBZWYMGFTJ-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-7(5-11)10-8(6(2)3)9(12)13/h4,6-8,10-11H,1,5H2,2-3H3,(H,12,13)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid?
(2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid is sourced from PubChem (CID 54358626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).