(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide

C24H34N4O3 — CID 10960900

IUPAC(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H34N4O3/c1-16-12-19(29)13-17(2)20(16)15-22(26)24(31)28-11-7-6-10-27-23(30)21(25)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,21-22,29H,6-7,10-11,14-15,25-26H2,1-2H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1
InChIKeyHMTQHYZKAYZSKP-VXKWHMMOSA-N
MW426.56 g/mol
LogP1.46
Rot. Bonds11

About (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide

(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide (PubChem CID 10960900) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
PubChem CID10960900
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H34N4O3/c1-16-12-19(29)13-17(2)20(16)15-22(26)24(31)28-11-7-6-10-27-23(30)21(25)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,21-22,29H,6-7,10-11,14-15,25-26H2,1-2H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1
InChIKeyHMTQHYZKAYZSKP-VXKWHMMOSA-N
XLogP1.46
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide with MolForge

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Related Compounds

2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 57063701
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155527807
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
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-N-(5-methylhexyl)-3-phenylpropanamide
CID 81433070
(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)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 144507668
[(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid
CID 57054045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide (CID 10960900) is (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide?
The InChIKey is HMTQHYZKAYZSKP-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-16-12-19(29)13-17(2)20(16)15-22(26)24(31)28-11-7-6-10-27-23(30)21(25)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,21-22,29H,6-7,10-11,14-15,25-26H2,1-2H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide?
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide has a molecular weight of 426.56 g/mol, XLogP of 1.46, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide is sourced from PubChem (CID 10960900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).