(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid

C20H33N3O3 — CID 7590943

IUPAC(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
SMILESCCCCc1ccc(NC(=O)C[C@@H](NCCCCCCN)C(=O)O)cc1
InChIInChI=1S/C20H33N3O3/c1-2-3-8-16-9-11-17(12-10-16)23-19(24)15-18(20(25)26)22-14-7-5-4-6-13-21/h9-12,18,22H,2-8,13-15,21H2,1H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyWSFDMZGCPSASAS-GOSISDBHSA-N
MW363.50 g/mol
LogP2.92
Rot. Bonds14

About (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid

(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid (PubChem CID 7590943) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
PubChem CID7590943
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
SMILESCCCCc1ccc(NC(=O)C[C@@H](NCCCCCCN)C(=O)O)cc1
InChIInChI=1S/C20H33N3O3/c1-2-3-8-16-9-11-17(12-10-16)23-19(24)15-18(20(25)26)22-14-7-5-4-6-13-21/h9-12,18,22H,2-8,13-15,21H2,1H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyWSFDMZGCPSASAS-GOSISDBHSA-N
XLogP2.92
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
CID 7591289
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid
CID 7591589

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid (CID 7590943) is (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid is CCCCc1ccc(NC(=O)C[C@@H](NCCCCCCN)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid?
The InChIKey is WSFDMZGCPSASAS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-2-3-8-16-9-11-17(12-10-16)23-19(24)15-18(20(25)26)22-14-7-5-4-6-13-21/h9-12,18,22H,2-8,13-15,21H2,1H3,(H,23,24)(H,25,26)/t18-/m1/s1.
What are the key properties of (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid?
(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid has a molecular weight of 363.50 g/mol, XLogP of 2.92, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).