(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H31NO5Si — CID 87219695

IUPAC(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)CC(=O)O
InChIInChI=1S/C15H31NO5Si/c1-14(2,3)21-13(19)16-11(9-12(17)18)10-20-22(7,8)15(4,5)6/h11H,9-10H2,1-8H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyDTQBFIWEMSHLLQ-NSHDSACASA-N
MW333.50 g/mol
LogP3.38
Rot. Bonds6

About (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 87219695) has the molecular formula C15H31NO5Si and a molecular weight of 333.50 g/mol. Its IUPAC name is (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID87219695
Molecular FormulaC15H31NO5Si
Molecular Weight333.50 g/mol
Exact Mass333.20
IUPAC Name(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)CC(=O)O
InChIInChI=1S/C15H31NO5Si/c1-14(2,3)21-13(19)16-11(9-12(17)18)10-20-22(7,8)15(4,5)6/h11H,9-10H2,1-8H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyDTQBFIWEMSHLLQ-NSHDSACASA-N
XLogP3.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid
CID 19691482
tert-butyl N-[(2S,3R)-3-amino-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]carbamate
CID 58901310
tert-butyl N-[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methoxypentan-2-yl]carbamate
CID 164575135
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpent-4-en-2-yl]carbamate
CID 10958910
tert-butyl N-[(Z)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypent-3-en-2-yl]carbamate
CID 23239903
[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]carbamic acid
CID 22607409
tert-butyl N-[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-prop-2-enoxypropan-2-yl]carbamate
CID 175984659

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 87219695) is (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)CC(=O)O.
What is the InChIKey of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is DTQBFIWEMSHLLQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H31NO5Si/c1-14(2,3)21-13(19)16-11(9-12(17)18)10-20-22(7,8)15(4,5)6/h11H,9-10H2,1-8H3,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 333.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 87219695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).