3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid

C16H32N2O4S2 — CID 134565596

IUPAC3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CSSCC(C(=O)OC(C)C)N(C)C(C)C)C(=O)O
InChIInChI=1S/C16H32N2O4S2/c1-10(2)17-13(15(19)20)8-23-24-9-14(18(7)11(3)4)16(21)22-12(5)6/h10-14,17H,8-9H2,1-7H3,(H,19,20)
InChIKeyTUAVKZCFCFVRTL-UHFFFAOYSA-N
MW380.58 g/mol
LogP2.48
Rot. Bonds12

About 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid

3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid (PubChem CID 134565596) has the molecular formula C16H32N2O4S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid
PubChem CID134565596
Molecular FormulaC16H32N2O4S2
Molecular Weight380.58 g/mol
Exact Mass380.18
IUPAC Name3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CSSCC(C(=O)OC(C)C)N(C)C(C)C)C(=O)O
InChIInChI=1S/C16H32N2O4S2/c1-10(2)17-13(15(19)20)8-23-24-9-14(18(7)11(3)4)16(21)22-12(5)6/h10-14,17H,8-9H2,1-7H3,(H,19,20)
InChIKeyTUAVKZCFCFVRTL-UHFFFAOYSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate
CID 90381122
(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid
CID 88967378
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 88519448
propan-2-yl 5-oxo-2-(propan-2-ylamino)hexanoate
CID 161057043
dipropan-2-yl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067350
3-[methyl(2-propan-2-yloxyethyl)amino]-2-(propan-2-ylamino)propanoic acid
CID 81061472
2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide
CID 91008719
2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 23424270
3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63115875
2-[methyl(propan-2-yl)amino]butanoic acid
CID 43808956
3-[3-methoxypropyl(methyl)amino]-2-(propan-2-ylamino)propanoic acid
CID 63009526
4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid
CID 63857783

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid (CID 134565596) is 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid is CC(C)NC(CSSCC(C(=O)OC(C)C)N(C)C(C)C)C(=O)O.
What is the InChIKey of 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid?
The InChIKey is TUAVKZCFCFVRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4S2/c1-10(2)17-13(15(19)20)8-23-24-9-14(18(7)11(3)4)16(21)22-12(5)6/h10-14,17H,8-9H2,1-7H3,(H,19,20).
What are the key properties of 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid?
3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid has a molecular weight of 380.58 g/mol, XLogP of 2.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[methyl(propan-2-yl)amino]-3-oxo-3-propan-2-yloxypropyl]disulfanyl]-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 134565596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).