(2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid

C20H25N3O3 — CID 30652690

IUPAC(2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)C[C@H](NCCNCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H25N3O3/c1-15-6-5-9-17(12-15)23-19(24)13-18(20(25)26)22-11-10-21-14-16-7-3-2-4-8-16/h2-9,12,18,21-22H,10-11,13-14H2,1H3,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKeySVUMEIXLTPMYHZ-SFHVURJKSA-N
MW355.44 g/mol
LogP2.16
Rot. Bonds10

About (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid

(2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid (PubChem CID 30652690) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid
PubChem CID30652690
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)C[C@H](NCCNCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H25N3O3/c1-15-6-5-9-17(12-15)23-19(24)13-18(20(25)26)22-11-10-21-14-16-7-3-2-4-8-16/h2-9,12,18,21-22H,10-11,13-14H2,1H3,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKeySVUMEIXLTPMYHZ-SFHVURJKSA-N
XLogP2.16
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid (CID 30652690) is (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid is Cc1cccc(NC(=O)C[C@H](NCCNCc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid?
The InChIKey is SVUMEIXLTPMYHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15-6-5-9-17(12-15)23-19(24)13-18(20(25)26)22-11-10-21-14-16-7-3-2-4-8-16/h2-9,12,18,21-22H,10-11,13-14H2,1H3,(H,23,24)(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid?
(2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid has a molecular weight of 355.44 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(benzylamino)ethylamino]-4-(3-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 30652690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).