2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid

C19H31N3O3 — CID 90079474

IUPAC2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C)Nc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1N
InChIInChI=1S/C19H31N3O3/c1-11(2)8-13(5)21-16-7-6-14(10-15(16)20)18(23)22-17(19(24)25)9-12(3)4/h6-7,10-13,17,21H,8-9,20H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyPDFPXAIOFUOBDP-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.34
Rot. Bonds9

About 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid

2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid (PubChem CID 90079474) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid
PubChem CID90079474
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C)Nc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1N
InChIInChI=1S/C19H31N3O3/c1-11(2)8-13(5)21-16-7-6-14(10-15(16)20)18(23)22-17(19(24)25)9-12(3)4/h6-7,10-13,17,21H,8-9,20H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyPDFPXAIOFUOBDP-UHFFFAOYSA-N
XLogP3.34
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 59813104
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
4-amino-N-ethyl-3-(4-methylpentan-2-ylamino)benzamide
CID 55189478
(2R)-4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)pentanoic acid
CID 78975834
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
3-amino-N-propan-2-yl-4-(propan-2-ylamino)benzamide
CID 100619240
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid (CID 90079474) is 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid is CC(C)CC(C)Nc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1N.
What is the InChIKey of 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is PDFPXAIOFUOBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-11(2)8-13(5)21-16-7-6-14(10-15(16)20)18(23)22-17(19(24)25)9-12(3)4/h6-7,10-13,17,21H,8-9,20H2,1-5H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid?
2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 349.48 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-4-(4-methylpentan-2-ylamino)benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 90079474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).