(2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid

C7H11NO3 — CID 163085178

IUPAC(2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid
SMILESC#C[C@@H](CO)C[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO3/c1-2-5(4-9)3-6(8)7(10)11/h1,5-6,9H,3-4,8H2,(H,10,11)/t5-,6+/m1/s1
InChIKeyVLIHXBQWXDIQTE-RITPCOANSA-N
MW157.17 g/mol
LogP-0.97
Rot. Bonds4

About (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid

(2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid (PubChem CID 163085178) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid
PubChem CID163085178
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid
SMILESC#C[C@@H](CO)C[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO3/c1-2-5(4-9)3-6(8)7(10)11/h1,5-6,9H,3-4,8H2,(H,10,11)/t5-,6+/m1/s1
InChIKeyVLIHXBQWXDIQTE-RITPCOANSA-N
XLogP-0.97
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
(4S)-2-amino-4,5-dihydroxypentanoic acid
CID 58205958
(2S)-2-amino-4-oxohex-5-ynoic acid
CID 102115118
CID 157089134
CID 157089134
2,4,6-triaminoheptanedioic acid
CID 71362819
2-amino-3-hydroxypropanoic acid;oxalic acid
CID 174377676
2-amino-3-hydroxypropanoic acid;urea
CID 90283765
(2S)-2-aminobutanedioic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 162130490
(2S)-2-amino-3-hydroxypropanoic acid;isocyanic acid
CID 87840009
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
2-amino-4-ethyl-7-hydroxyheptanoic acid
CID 123400393
(2R)-2-amino-4-hydroxypentanedioic acid
CID 59133640

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid?
The IUPAC name of (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid (CID 163085178) is (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid.
What is the SMILES notation for (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid?
The canonical SMILES for (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid is C#C[C@@H](CO)C[C@H](N)C(=O)O.
What is the InChIKey of (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid?
The InChIKey is VLIHXBQWXDIQTE-RITPCOANSA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-5(4-9)3-6(8)7(10)11/h1,5-6,9H,3-4,8H2,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid?
(2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid has a molecular weight of 157.17 g/mol, XLogP of -0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid is sourced from PubChem (CID 163085178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).