(2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid

C22H28N4O3 — CID 102595101

IUPAC(2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(C)C)C(=O)O
InChIInChI=1S/C22H28N4O3/c1-14(2)19(21(27)24-20(15(3)4)22(28)29)23-16-10-12-18(13-11-16)26-25-17-8-6-5-7-9-17/h5-15,19-20,23H,1-4H3,(H,24,27)(H,28,29)/b26-25+/t19-,20-/m0/s1
InChIKeyQJVYZCBYGQRQSY-WLNNKCLUSA-N
MW396.49 g/mol
LogP4.76
Rot. Bonds9

About (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid (PubChem CID 102595101) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid
PubChem CID102595101
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(C)C)C(=O)O
InChIInChI=1S/C22H28N4O3/c1-14(2)19(21(27)24-20(15(3)4)22(28)29)23-16-10-12-18(13-11-16)26-25-17-8-6-5-7-9-17/h5-15,19-20,23H,1-4H3,(H,24,27)(H,28,29)/b26-25+/t19-,20-/m0/s1
InChIKeyQJVYZCBYGQRQSY-WLNNKCLUSA-N
XLogP4.76
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 141408617
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 53348770
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
2,2-dichloro-N-(4-phenyldiazenylphenyl)acetamide
CID 5180654
3-methyl-N-(4-phenyldiazenylphenyl)butanamide
CID 4650351
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119170475
N'-(1-hydroxypropan-2-yl)-N-(4-phenyldiazenylphenyl)oxamide
CID 42962660

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid (CID 102595101) is (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)[C@@H](Nc1ccc(/N=N/c2ccccc2)cc1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid?
The InChIKey is QJVYZCBYGQRQSY-WLNNKCLUSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14(2)19(21(27)24-20(15(3)4)22(28)29)23-16-10-12-18(13-11-16)26-25-17-8-6-5-7-9-17/h5-15,19-20,23H,1-4H3,(H,24,27)(H,28,29)/b26-25+/t19-,20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid has a molecular weight of 396.49 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 102595101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).