4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid

C18H25N3O4S — CID 143833350

IUPAC4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid
SMILESCc1ccc(NC(=S)NC(CCC(=O)O)C(=O)NC(C)CCC=O)cc1
InChIInChI=1S/C18H25N3O4S/c1-12-5-7-14(8-6-12)20-18(26)21-15(9-10-16(23)24)17(25)19-13(2)4-3-11-22/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,19,25)(H,23,24)(H2,20,21,26)
InChIKeyAFXYFUQLKFDNDP-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.00
Rot. Bonds10

About 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid

4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid (PubChem CID 143833350) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid
PubChem CID143833350
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid
SMILESCc1ccc(NC(=S)NC(CCC(=O)O)C(=O)NC(C)CCC=O)cc1
InChIInChI=1S/C18H25N3O4S/c1-12-5-7-14(8-6-12)20-18(26)21-15(9-10-16(23)24)17(25)19-13(2)4-3-11-22/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,19,25)(H,23,24)(H2,20,21,26)
InChIKeyAFXYFUQLKFDNDP-UHFFFAOYSA-N
XLogP2.00
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid
CID 140523075
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
CID 135183764
4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid
CID 10492221
1-(dimethoxymethyl)-3-(4-methylphenyl)thiourea
CID 3896761
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
(4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 59601488
5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 82347542
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid?
The IUPAC name of 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid (CID 143833350) is 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid is Cc1ccc(NC(=S)NC(CCC(=O)O)C(=O)NC(C)CCC=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid?
The InChIKey is AFXYFUQLKFDNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-12-5-7-14(8-6-12)20-18(26)21-15(9-10-16(23)24)17(25)19-13(2)4-3-11-22/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,19,25)(H,23,24)(H2,20,21,26).
What are the key properties of 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid?
4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid has a molecular weight of 379.48 g/mol, XLogP of 2.00, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)carbamothioylamino]-5-oxo-5-(5-oxopentan-2-ylamino)pentanoic acid is sourced from PubChem (CID 143833350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).