(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide

C13H20N2O3 — CID 87750253

IUPAC(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide
SMILESCCCCOc1ccc(C[C@H](N)C(=O)NO)cc1
InChIInChI=1S/C13H20N2O3/c1-2-3-8-18-11-6-4-10(5-7-11)9-12(14)13(16)15-17/h4-7,12,17H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyKYGFAIZXKCHJCU-LBPRGKRZSA-N
MW252.31 g/mol
LogP1.24
Rot. Bonds7

About (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide

(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide (PubChem CID 87750253) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide
PubChem CID87750253
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide
SMILESCCCCOc1ccc(C[C@H](N)C(=O)NO)cc1
InChIInChI=1S/C13H20N2O3/c1-2-3-8-18-11-6-4-10(5-7-11)9-12(14)13(16)15-17/h4-7,12,17H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyKYGFAIZXKCHJCU-LBPRGKRZSA-N
XLogP1.24
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
(3R)-4-(4-butoxyphenyl)-3-hydrazinylbutan-2-one
CID 71196039
2-(4-butoxyphenyl)-N-hydroxy-3-phenylpropanamide
CID 53315833
2-amino-3-(4-ethoxyphenyl)-N',N'-dimethylpropanehydrazide
CID 116849927
2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide
CID 22951626
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide
CID 118157580
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
(2R)-2-amino-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 78984684
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
2-amino-N-hydroxy-3-(4-naphthalen-2-yloxyphenyl)propanamide
CID 23148265
2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide?
The IUPAC name of (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide (CID 87750253) is (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide?
The canonical SMILES for (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide is CCCCOc1ccc(C[C@H](N)C(=O)NO)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide?
The InChIKey is KYGFAIZXKCHJCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-3-8-18-11-6-4-10(5-7-11)9-12(14)13(16)15-17/h4-7,12,17H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide?
(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide has a molecular weight of 252.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide is sourced from PubChem (CID 87750253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).