(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide

C21H27N3O4 — CID 13419955

IUPAC(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H27N3O4/c22-18(13-16-8-10-17(26)11-9-16)20(27)24-19(14-25)21(28)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,25-26H,4,7,12-14,22H2,(H,23,28)(H,24,27)/t18-,19+/m0/s1
InChIKeyWRHUPCJQRQOCCI-RBUKOAKNSA-N
MW385.46 g/mol
LogP0.49
Rot. Bonds10

About (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 13419955) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID13419955
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H27N3O4/c22-18(13-16-8-10-17(26)11-9-16)20(27)24-19(14-25)21(28)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,25-26H,4,7,12-14,22H2,(H,23,28)(H,24,27)/t18-,19+/m0/s1
InChIKeyWRHUPCJQRQOCCI-RBUKOAKNSA-N
XLogP0.49
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride
CID 70511677
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-(5-phenylpentylamino)propan-2-yl]propanamide;hydrate;hydrochloride
CID 70485528
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2-methylpropanamide
CID 70453161
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951512
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 19951480
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19955267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 13419955) is (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is WRHUPCJQRQOCCI-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H27N3O4/c22-18(13-16-8-10-17(26)11-9-16)20(27)24-19(14-25)21(28)23-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,25-26H,4,7,12-14,22H2,(H,23,28)(H,24,27)/t18-,19+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 385.46 g/mol, XLogP of 0.49, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 13419955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).