(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid

C15H25NO8 — CID 15297604

IUPAC(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO8/c1-14(2,3)23-12(20)16(13(21)24-15(4,5)6)9(8-10(17)18)11(19)22-7/h9H,8H2,1-7H3,(H,17,18)/t9-/m0/s1
InChIKeyQBQPOKIKDYQQKM-VIFPVBQESA-N
MW347.36 g/mol
LogP2.17
Rot. Bonds4

About (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid

(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 15297604) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID15297604
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO8/c1-14(2,3)23-12(20)16(13(21)24-15(4,5)6)9(8-10(17)18)11(19)22-7/h9H,8H2,1-7H3,(H,17,18)/t9-/m0/s1
InChIKeyQBQPOKIKDYQQKM-VIFPVBQESA-N
XLogP2.17
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-{bis[(tert-butoxy)carbonyl]amino}-4-oxobutanoate
CID 15431939
(3S)-3-(((tert-butoxy)carbonyl)amino)-4-methoxy-4-oxobutanoic acid
CID 11021202
(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
CID 10538431
3-((tert-Butoxycarbonyl)amino)-4-methoxy-4-oxobutanoic acid
CID 14258702
(2S)-4-(tert-butoxy)-2-(dimethylamino)-4-oxobutanoic acid
CID 59154478
methyl (2R)-2-{bis[(tert-butoxy)carbonyl]amino}-4-oxobutanoate
CID 73057559
Dimethyl N,N-bis(tert-butoxycarbonyl)-L-aspartate
CID 11772830
(2R)-4-(tert-butoxy)-2-(dimethylamino)-4-oxobutanoic acid
CID 165880804
2-[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]acetic acid
CID 11622884
Tri-boc-beta-alanine
CID 74084649
t-butyl-(s)-N-(t-butoxycarbonyl)homoserine
CID 118197092
N-t-butyloxycarbonyl(boc)-aspartic acid
CID 129806183

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid (CID 15297604) is (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is QBQPOKIKDYQQKM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H25NO8/c1-14(2,3)23-12(20)16(13(21)24-15(4,5)6)9(8-10(17)18)11(19)22-7/h9H,8H2,1-7H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid?
(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 347.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 15297604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).