(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide

C21H35N3O3 — CID 174387230

IUPAC(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide
SMILESCCCCCCN(C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C(N)=O)[C@@H](C)CC
InChIInChI=1S/C21H35N3O3/c1-4-6-7-8-13-24(19(20(23)26)15(3)5-2)21(27)18(22)14-16-9-11-17(25)12-10-16/h9-12,15,18-19,25H,4-8,13-14,22H2,1-3H3,(H2,23,26)/t15-,18-,19-/m0/s1
InChIKeyAZYYPZVABQZXTM-SNRMKQJTSA-N
MW377.53 g/mol
LogP2.57
Rot. Bonds12

About (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide (PubChem CID 174387230) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide
PubChem CID174387230
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide
SMILESCCCCCCN(C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C(N)=O)[C@@H](C)CC
InChIInChI=1S/C21H35N3O3/c1-4-6-7-8-13-24(19(20(23)26)15(3)5-2)21(27)18(22)14-16-9-11-17(25)12-10-16/h9-12,15,18-19,25H,4-8,13-14,22H2,1-3H3,(H2,23,26)/t15-,18-,19-/m0/s1
InChIKeyAZYYPZVABQZXTM-SNRMKQJTSA-N
XLogP2.57
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
CID 76893980
(2R)-2-amino-N-butyl-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104904581
2-amino-N-butan-2-yl-3-(4-hydroxyphenyl)-N-(2-methoxyethyl)propanamide
CID 76911958
(2S)-2-amino-N-butyl-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
CID 61165075
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid
CID 61160929
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-propan-2-ylpropanamide
CID 61156291
(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154503
2-amino-N-(5-hydroxypentyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 107199354
octadecyl 2-[(2-aminoacetyl)-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetate
CID 174317039
2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-(2-methylbutyl)propanamide
CID 114350573
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-propylpropanamide
CID 61163358
2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(2-methylbutyl)propanamide
CID 76893519

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide (CID 174387230) is (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide is CCCCCCN(C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C(N)=O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide?
The InChIKey is AZYYPZVABQZXTM-SNRMKQJTSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-4-6-7-8-13-24(19(20(23)26)15(3)5-2)21(27)18(22)14-16-9-11-17(25)12-10-16/h9-12,15,18-19,25H,4-8,13-14,22H2,1-3H3,(H2,23,26)/t15-,18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide?
(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide has a molecular weight of 377.53 g/mol, XLogP of 2.57, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-hexylamino]-3-methylpentanamide is sourced from PubChem (CID 174387230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).