(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide

C24H28N4O4S — CID 11442741

IUPAC(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc12
InChIInChI=1S/C24H28N4O4S/c1-16-11-12-22(19-10-6-5-9-18(16)19)33(31,32)28-20(13-14-25)24(30)27-21(23(26)29)15-17-7-3-2-4-8-17/h2-12,20-21,28H,13-15,25H2,1H3,(H2,26,29)(H,27,30)/t20-,21-/m0/s1
InChIKeyVTNCZBXJSGKDLS-SFTDATJTSA-N
MW468.58 g/mol
LogP1.36
Rot. Bonds10

About (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide

(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide (PubChem CID 11442741) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide
PubChem CID11442741
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc12
InChIInChI=1S/C24H28N4O4S/c1-16-11-12-22(19-10-6-5-9-18(16)19)33(31,32)28-20(13-14-25)24(30)27-21(23(26)29)15-17-7-3-2-4-8-17/h2-12,20-21,28H,13-15,25H2,1H3,(H2,26,29)(H,27,30)/t20-,21-/m0/s1
InChIKeyVTNCZBXJSGKDLS-SFTDATJTSA-N
XLogP1.36
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide?
The IUPAC name of (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide (CID 11442741) is (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide.
What is the SMILES notation for (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide?
The canonical SMILES for (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide is Cc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc12.
What is the InChIKey of (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide?
The InChIKey is VTNCZBXJSGKDLS-SFTDATJTSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16-11-12-22(19-10-6-5-9-18(16)19)33(31,32)28-20(13-14-25)24(30)27-21(23(26)29)15-17-7-3-2-4-8-17/h2-12,20-21,28H,13-15,25H2,1H3,(H2,26,29)(H,27,30)/t20-,21-/m0/s1.
What are the key properties of (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide?
(2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide has a molecular weight of 468.58 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanamide is sourced from PubChem (CID 11442741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).