(4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid

C17H30N2O5S — CID 172503502

IUPAC(4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid
SMILESCC(C)C(=O)CCN(CCSC(=O)[C@@H](N)CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C17H30N2O5S/c1-11(2)14(20)7-8-19(16(23)12(3)4)9-10-25-17(24)13(18)5-6-15(21)22/h11-13H,5-10,18H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyCFCIWJMVRTUOQE-ZDUSSCGKSA-N
MW374.50 g/mol
LogP1.54
Rot. Bonds12

About (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid

(4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid (PubChem CID 172503502) has the molecular formula C17H30N2O5S and a molecular weight of 374.50 g/mol. Its IUPAC name is (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid
PubChem CID172503502
Molecular FormulaC17H30N2O5S
Molecular Weight374.50 g/mol
Exact Mass374.19
IUPAC Name(4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid
SMILESCC(C)C(=O)CCN(CCSC(=O)[C@@H](N)CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C17H30N2O5S/c1-11(2)14(20)7-8-19(16(23)12(3)4)9-10-25-17(24)13(18)5-6-15(21)22/h11-13H,5-10,18H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyCFCIWJMVRTUOQE-ZDUSSCGKSA-N
XLogP1.54
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethoxy]-5-oxopentanoic acid
CID 172503483
(4R)-4-amino-6-methyl-5-oxoheptanoic acid
CID 139478351
4-amino-5-oxo-5-[propan-2-yl(propyl)amino]pentanoic acid
CID 64896188
4-amino-2,8-dimethylnonane-3,7-dione
CID 90394699
(4S)-4-amino-5-oxooctanoic acid
CID 90935550
2-aminopentanedioic acid
CID 611
1-[bis(4-methyl-3-oxopentyl)amino]-4-methylpentan-3-one
CID 134294536
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-amino-3-methylbutanedioic acid;2-aminopentanedioic acid
CID 122610243
4-amino-5-[cyclopropyl(methyl)amino]-5-oxopentanoic acid
CID 64895995
methyl (2S)-2-amino-6-methyl-5-oxoheptanoate
CID 58666346
(2S)-2-aminopropanoic acid;(4S)-4,5-diamino-5-oxopentanoic acid
CID 18640660

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid (CID 172503502) is (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid is CC(C)C(=O)CCN(CCSC(=O)[C@@H](N)CCC(=O)O)C(=O)C(C)C.
What is the InChIKey of (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid?
The InChIKey is CFCIWJMVRTUOQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N2O5S/c1-11(2)14(20)7-8-19(16(23)12(3)4)9-10-25-17(24)13(18)5-6-15(21)22/h11-13H,5-10,18H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid?
(4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid has a molecular weight of 374.50 g/mol, XLogP of 1.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[2-[(4-methyl-3-oxopentyl)-(2-methylpropanoyl)amino]ethylsulfanyl]-5-oxopentanoic acid is sourced from PubChem (CID 172503502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).