(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid

C16H29NO6 — CID 22806266

IUPAC(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-9-10(2)11(12(18)19)17(13(20)22-15(3,4)5)14(21)23-16(6,7)8/h10-11H,9H2,1-8H3,(H,18,19)/t10-,11-/m0/s1
InChIKeyXARDBEJWFMGVBM-QWRGUYRKSA-N
MW331.41 g/mol
LogP3.66
Rot. Bonds4

About (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid (PubChem CID 22806266) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
PubChem CID22806266
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-9-10(2)11(12(18)19)17(13(20)22-15(3,4)5)14(21)23-16(6,7)8/h10-11H,9H2,1-8H3,(H,18,19)/t10-,11-/m0/s1
InChIKeyXARDBEJWFMGVBM-QWRGUYRKSA-N
XLogP3.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
CID 57327500
(2S,3S)-3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-trimethylsilylamino]pentanoic acid
CID 10618479
ethane;2-[ethyl(methyl)amino]-3-methylpentanoic acid
CID 143677823
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid
CID 116502100
tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid (CID 22806266) is (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid?
The InChIKey is XARDBEJWFMGVBM-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H29NO6/c1-9-10(2)11(12(18)19)17(13(20)22-15(3,4)5)14(21)23-16(6,7)8/h10-11H,9H2,1-8H3,(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid has a molecular weight of 331.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22806266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).