(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide

C23H31N3O4 — CID 14599656

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C23H31N3O4/c1-14-11-19(28)12-15(2)20(14)13-21(24)23(30)26-16(3)22(29)25-10-4-5-17-6-8-18(27)9-7-17/h6-9,11-12,16,21,27-28H,4-5,10,13,24H2,1-3H3,(H,25,29)(H,26,30)/t16-,21+/m1/s1
InChIKeyIAEKWSQXGYCGPV-IERDGZPVSA-N
MW413.52 g/mol
LogP1.84
Rot. Bonds9

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide (PubChem CID 14599656) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
PubChem CID14599656
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C23H31N3O4/c1-14-11-19(28)12-15(2)20(14)13-21(24)23(30)26-16(3)22(29)25-10-4-5-17-6-8-18(27)9-7-17/h6-9,11-12,16,21,27-28H,4-5,10,13,24H2,1-3H3,(H,25,29)(H,26,30)/t16-,21+/m1/s1
InChIKeyIAEKWSQXGYCGPV-IERDGZPVSA-N
XLogP1.84
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.84
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

ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
(2R)-2-amino-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 154152987
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
CID 70362479
2-amino-3-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 70409487
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14620746
[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate
CID 14373516
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-(5-phenylpentylamino)propan-2-yl]propanamide;hydrate;hydrochloride
CID 70485528
2-amino-N-[(2R)-1-[2-(9H-fluoren-9-yl)ethylamino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 70440802
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
CID 70362543
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide
CID 139237104
(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
CID 14208584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide (CID 14599656) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide?
The InChIKey is IAEKWSQXGYCGPV-IERDGZPVSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-14-11-19(28)12-15(2)20(14)13-21(24)23(30)26-16(3)22(29)25-10-4-5-17-6-8-18(27)9-7-17/h6-9,11-12,16,21,27-28H,4-5,10,13,24H2,1-3H3,(H,25,29)(H,26,30)/t16-,21+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide has a molecular weight of 413.52 g/mol, XLogP of 1.84, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 14599656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).