(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide

C23H29ClN4O4 — CID 139237104

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C23H29ClN4O4/c1-12-8-17(29)9-13(2)18(12)11-19(25)23(32)27-14(3)22(31)28-20(21(26)30)10-15-4-6-16(24)7-5-15/h4-9,14,19-20,29H,10-11,25H2,1-3H3,(H2,26,30)(H,27,32)(H,28,31)/t14-,19+,20+/m1/s1
InChIKeyYIYMBGQQRLCWAU-UAOJZALGSA-N
MW460.96 g/mol
LogP1.25
Rot. Bonds9

About (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide

(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide (PubChem CID 139237104) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide
PubChem CID139237104
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C23H29ClN4O4/c1-12-8-17(29)9-13(2)18(12)11-19(25)23(32)27-14(3)22(31)28-20(21(26)30)10-15-4-6-16(24)7-5-15/h4-9,14,19-20,29H,10-11,25H2,1-3H3,(H2,26,30)(H,27,32)(H,28,31)/t14-,19+,20+/m1/s1
InChIKeyYIYMBGQQRLCWAU-UAOJZALGSA-N
XLogP1.25
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
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
(2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]hexanamide
CID 156577081
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide
CID 159621600
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 155031971
6-amino-2-[[2-[[2-[[2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]hexanamide
CID 59450464
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-1-enylamino)propan-2-yl]propanamide
CID 70362600
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide
CID 56985901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide (CID 139237104) is (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide?
The InChIKey is YIYMBGQQRLCWAU-UAOJZALGSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-12-8-17(29)9-13(2)18(12)11-19(25)23(32)27-14(3)22(31)28-20(21(26)30)10-15-4-6-16(24)7-5-15/h4-9,14,19-20,29H,10-11,25H2,1-3H3,(H2,26,30)(H,27,32)(H,28,31)/t14-,19+,20+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide?
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide has a molecular weight of 460.96 g/mol, XLogP of 1.25, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 139237104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).