(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide

C20H25N3O4 — CID 56985901

IUPAC(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide
SMILESCc1cc(O)ccc1C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1C)C(N)=O
InChIInChI=1S/C20H25N3O4/c1-11-7-15(24)5-3-13(11)9-17(21)20(27)23-18(19(22)26)10-14-4-6-16(25)8-12(14)2/h3-8,17-18,24-25H,9-10,21H2,1-2H3,(H2,22,26)(H,23,27)/t17-,18-/m0/s1
InChIKeySXQUQXZAIFYYQC-ROUUACIJSA-N
MW371.44 g/mol
LogP0.80
Rot. Bonds7

About (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide

(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide (PubChem CID 56985901) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide
PubChem CID56985901
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide
SMILESCc1cc(O)ccc1C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1C)C(N)=O
InChIInChI=1S/C20H25N3O4/c1-11-7-15(24)5-3-13(11)9-17(21)20(27)23-18(19(22)26)10-14-4-6-16(25)8-12(14)2/h3-8,17-18,24-25H,9-10,21H2,1-2H3,(H2,22,26)(H,23,27)/t17-,18-/m0/s1
InChIKeySXQUQXZAIFYYQC-ROUUACIJSA-N
XLogP0.80
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 57221227
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide
CID 91538417
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide
CID 139237104
(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 10417463
benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 67600346
(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71696302
(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid
CID 141246345
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 57123967

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide (CID 56985901) is (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide is Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1C)C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide?
The InChIKey is SXQUQXZAIFYYQC-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-11-7-15(24)5-3-13(11)9-17(21)20(27)23-18(19(22)26)10-14-4-6-16(25)8-12(14)2/h3-8,17-18,24-25H,9-10,21H2,1-2H3,(H2,22,26)(H,23,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide?
(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide has a molecular weight of 371.44 g/mol, XLogP of 0.80, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide is sourced from PubChem (CID 56985901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).