(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide

C24H33N3O3 — CID 10431764

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@](C)(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C24H33N3O3/c1-16-13-20(28)14-17(2)21(16)15-24(4,25)23(30)27-18(3)22(29)26-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,18,28H,8,11-12,15,25H2,1-4H3,(H,26,29)(H,27,30)/t18-,24+/m1/s1
InChIKeyHNFYQADDOMSAPD-KOSHJBKYSA-N
MW411.55 g/mol
LogP2.52
Rot. Bonds9

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (PubChem CID 10431764) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
PubChem CID10431764
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@](C)(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C24H33N3O3/c1-16-13-20(28)14-17(2)21(16)15-24(4,25)23(30)27-18(3)22(29)26-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,18,28H,8,11-12,15,25H2,1-4H3,(H,26,29)(H,27,30)/t18-,24+/m1/s1
InChIKeyHNFYQADDOMSAPD-KOSHJBKYSA-N
XLogP2.52
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
CID 70494365
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
(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
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
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
3-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-(methylamino)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 14209584
[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
2-amino-3-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 70409487
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide (CID 10431764) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is Cc1cc(O)cc(C)c1C[C@](C)(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
The InChIKey is HNFYQADDOMSAPD-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-16-13-20(28)14-17(2)21(16)15-24(4,25)23(30)27-18(3)22(29)26-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,18,28H,8,11-12,15,25H2,1-4H3,(H,26,29)(H,27,30)/t18-,24+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide has a molecular weight of 411.55 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide is sourced from PubChem (CID 10431764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).