(2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C19H31N3O5S — CID 139797469

IUPAC(2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H31N3O5S/c1-14(2)12-16(22-28(26,27)11-7-6-10-20)18(23)21-17(19(24)25)13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17,22H,6-7,10-13,20H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-/m0/s1
InChIKeyBZWIJFHTFYSHSX-IRXDYDNUSA-N
MW413.54 g/mol
LogP0.87
Rot. Bonds13

About (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 139797469) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID139797469
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name(2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H31N3O5S/c1-14(2)12-16(22-28(26,27)11-7-6-10-20)18(23)21-17(19(24)25)13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17,22H,6-7,10-13,20H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-/m0/s1
InChIKeyBZWIJFHTFYSHSX-IRXDYDNUSA-N
XLogP0.87
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 70080057
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778
2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18222179
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18306360
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18306924
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
(2S)-2-[[(2S)-2-[[4-aminobutyl(hydroxy)phosphoryl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54074382
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492445
(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175786802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 139797469) is (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NS(=O)(=O)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BZWIJFHTFYSHSX-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-14(2)12-16(22-28(26,27)11-7-6-10-20)18(23)21-17(19(24)25)13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17,22H,6-7,10-13,20H2,1-2H3,(H,21,23)(H,24,25)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 413.54 g/mol, XLogP of 0.87, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 139797469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).