(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid

C17H25N3O5 — CID 126657091

IUPAC(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid
SMILESCCCCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC)cc1
InChIInChI=1S/C17H25N3O5/c1-3-4-9-25-13-7-5-12(6-8-13)19-17(24)14(10-16(22)23)20-15(21)11-18-2/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyGSQLTHOQFGFKDF-AWEZNQCLSA-N
MW351.40 g/mol
LogP0.98
Rot. Bonds11

About (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid

(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid (PubChem CID 126657091) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid
PubChem CID126657091
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid
SMILESCCCCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC)cc1
InChIInChI=1S/C17H25N3O5/c1-3-4-9-25-13-7-5-12(6-8-13)19-17(24)14(10-16(22)23)20-15(21)11-18-2/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyGSQLTHOQFGFKDF-AWEZNQCLSA-N
XLogP0.98
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.98
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

2-(methylamino)-N-(4-propoxyphenyl)acetamide
CID 54820943
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
(3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 144789427
(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
CID 95970141
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-(4-butoxyphenyl)butanamide
CID 4939679
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
N-[4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835555
N-[4-(2-methoxyethoxy)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119723419
N-(4-butoxyphenyl)-2-(ethylamino)acetamide
CID 54821038
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
2-(4-pentoxyanilino)acetic acid
CID 15310380

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid (CID 126657091) is (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid is CCCCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC)cc1.
What is the InChIKey of (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is GSQLTHOQFGFKDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-3-4-9-25-13-7-5-12(6-8-13)19-17(24)14(10-16(22)23)20-15(21)11-18-2/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid?
(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 351.40 g/mol, XLogP of 0.98, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 126657091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).