3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide

C23H33N3O3 — CID 57487240

IUPAC3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(C)C(C)N)c1
InChIInChI=1S/C23H33N3O3/c1-16(17(2)24)23(28)26-21(13-18-8-5-4-6-9-18)22(27)15-25-14-19-10-7-11-20(12-19)29-3/h4-12,16-17,21-22,25,27H,13-15,24H2,1-3H3,(H,26,28)/t16?,17?,21-,22-/m0/s1
InChIKeyWALATEAQDZDUGK-HCKZNZMISA-N
MW399.54 g/mol
LogP1.86
Rot. Bonds11

About 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide

3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide (PubChem CID 57487240) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
PubChem CID57487240
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
SMILESCOc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(C)C(C)N)c1
InChIInChI=1S/C23H33N3O3/c1-16(17(2)24)23(28)26-21(13-18-8-5-4-6-9-18)22(27)15-25-14-19-10-7-11-20(12-19)29-3/h4-12,16-17,21-22,25,27H,13-15,24H2,1-3H3,(H,26,28)/t16?,17?,21-,22-/m0/s1
InChIKeyWALATEAQDZDUGK-HCKZNZMISA-N
XLogP1.86
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
CID 59569758
(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
CID 173096990
2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
CID 68607462
4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride
CID 68607779
2-[[amino(phenyl)methylidene]amino]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 68609883
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68959174
2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide
CID 59095992

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide (CID 57487240) is 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide is COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(C)C(C)N)c1.
What is the InChIKey of 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide?
The InChIKey is WALATEAQDZDUGK-HCKZNZMISA-N. The full InChI is InChI=1S/C23H33N3O3/c1-16(17(2)24)23(28)26-21(13-18-8-5-4-6-9-18)22(27)15-25-14-19-10-7-11-20(12-19)29-3/h4-12,16-17,21-22,25,27H,13-15,24H2,1-3H3,(H,26,28)/t16?,17?,21-,22-/m0/s1.
What are the key properties of 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide?
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide has a molecular weight of 399.54 g/mol, XLogP of 1.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 57487240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).