(3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid

C25H31N3O5 — CID 87933037

IUPAC(3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC1(N(Cc2ccccc2)c2ccccc2)CCCCO1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C25H31N3O5/c1-19(24(32)26-21(18-29)16-23(30)31)27-25(14-8-9-15-33-25)28(22-12-6-3-7-13-22)17-20-10-4-2-5-11-20/h2-7,10-13,18-19,21,27H,8-9,14-17H2,1H3,(H,26,32)(H,30,31)/t19-,21-,25?/m0/s1
InChIKeyROFFHBHQAQXLAI-BODDRMQBSA-N
MW453.54 g/mol
LogP2.68
Rot. Bonds11

About (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 87933037) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID87933037
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC1(N(Cc2ccccc2)c2ccccc2)CCCCO1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C25H31N3O5/c1-19(24(32)26-21(18-29)16-23(30)31)27-25(14-8-9-15-33-25)28(22-12-6-3-7-13-22)17-20-10-4-2-5-11-20/h2-7,10-13,18-19,21,27H,8-9,14-17H2,1H3,(H,26,32)(H,30,31)/t19-,21-,25?/m0/s1
InChIKeyROFFHBHQAQXLAI-BODDRMQBSA-N
XLogP2.68
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 87933030
(3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 87933024
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881967
3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22875483
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 123994187
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413
(3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881960
(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid
CID 87950501
[1-(N-benzylanilino)cyclohexyl]methanol;hydrochloride
CID 13181052
(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
CID 54405243
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 59044000

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 87933037) is (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC1(N(Cc2ccccc2)c2ccccc2)CCCCO1)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is ROFFHBHQAQXLAI-BODDRMQBSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-19(24(32)26-21(18-29)16-23(30)31)27-25(14-8-9-15-33-25)28(22-12-6-3-7-13-22)17-20-10-4-2-5-11-20/h2-7,10-13,18-19,21,27H,8-9,14-17H2,1H3,(H,26,32)(H,30,31)/t19-,21-,25?/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 453.54 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87933037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).