[(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium

C10H19N2O5S+ — CID 175364976

IUPAC[(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(N)[S+]=O
InChIInChI=1S/C10H18N2O5S/c1-10(2,3)17-9(15)12-6(8(11)18-16)4-5-7(13)14/h6,8H,4-5,11H2,1-3H3,(H-,12,13,14,15)/p+1/t6-,8?/m0/s1
InChIKeyWFMIFSQCICOCOD-UUEFVBAFSA-O
MW279.34 g/mol
LogP0.46
Rot. Bonds6

About [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium

[(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium (PubChem CID 175364976) has the molecular formula C10H19N2O5S+ and a molecular weight of 279.34 g/mol. Its IUPAC name is [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium.

Molecular Properties

Compound Name[(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium
PubChem CID175364976
Molecular FormulaC10H19N2O5S+
Molecular Weight279.34 g/mol
Exact Mass279.10
IUPAC Name[(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(N)[S+]=O
InChIInChI=1S/C10H18N2O5S/c1-10(2,3)17-9(15)12-6(8(11)18-16)4-5-7(13)14/h6,8H,4-5,11H2,1-3H3,(H-,12,13,14,15)/p+1/t6-,8?/m0/s1
InChIKeyWFMIFSQCICOCOD-UUEFVBAFSA-O
XLogP0.46
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-6-ethoxycarbonyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
CID 135149085
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
5-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174389301
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
CID 95800069
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
(5R,6R)-5-amino-7-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoic acid
CID 122221243
(3R,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 18607786
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]pentanoic acid
CID 170107362
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium?
The IUPAC name of [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium (CID 175364976) is [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium.
What is the SMILES notation for [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium?
The canonical SMILES for [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium is CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(N)[S+]=O.
What is the InChIKey of [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium?
The InChIKey is WFMIFSQCICOCOD-UUEFVBAFSA-O. The full InChI is InChI=1S/C10H18N2O5S/c1-10(2,3)17-9(15)12-6(8(11)18-16)4-5-7(13)14/h6,8H,4-5,11H2,1-3H3,(H-,12,13,14,15)/p+1/t6-,8?/m0/s1.
What are the key properties of [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium?
[(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium has a molecular weight of 279.34 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxosulfanium is sourced from PubChem (CID 175364976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).