4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid

C20H30N2O6S — CID 113236013

IUPAC4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)OCCCNC(=O)CSCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O6S/c1-15(2)27-11-6-10-21-18(23)14-29-12-9-17(19(24)25)22-20(26)28-13-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyKYOUMIIUJLVUCO-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.42
Rot. Bonds14

About 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid

4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 113236013) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID113236013
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)OCCCNC(=O)CSCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O6S/c1-15(2)27-11-6-10-21-18(23)14-29-12-9-17(19(24)25)22-20(26)28-13-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyKYOUMIIUJLVUCO-UHFFFAOYSA-N
XLogP2.42
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103180018
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175431943
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103033885
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid (CID 113236013) is 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid is CC(C)OCCCNC(=O)CSCCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is KYOUMIIUJLVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-15(2)27-11-6-10-21-18(23)14-29-12-9-17(19(24)25)22-20(26)28-13-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 426.54 g/mol, XLogP of 2.42, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 113236013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).