tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate

C16H30N2O4 — CID 10757659

IUPACtert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)C(O)[C@@H]1CCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-10(2)9-12(15(21)22-16(3,4)5)18-14(20)13(19)11-7-6-8-17-11/h10-13,17,19H,6-9H2,1-5H3,(H,18,20)/t11-,12-,13?/m0/s1
InChIKeyIRYBRMFLGXCIFH-VYAYZGMFSA-N
MW314.43 g/mol
LogP0.97
Rot. Bonds6

About tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 10757659) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate
PubChem CID10757659
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)C(O)[C@@H]1CCCN1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-10(2)9-12(15(21)22-16(3,4)5)18-14(20)13(19)11-7-6-8-17-11/h10-13,17,19H,6-9H2,1-5H3,(H,18,20)/t11-,12-,13?/m0/s1
InChIKeyIRYBRMFLGXCIFH-VYAYZGMFSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 67425861
tert-butyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoate
CID 131711841
benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 54314133
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
tert-butyl N-[(1S,2S,3S)-1,2-dihydroxy-4-methyl-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 101346841
(2R)-2-[[2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoic acid
CID 67876270
methyl (2S)-4-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 68798809
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
CID 10753776
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate
CID 103954871
(2S)-N-[(2R)-1-(3-carbamoylpentan-3-ylamino)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate (CID 10757659) is tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)C(O)[C@@H]1CCCN1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is IRYBRMFLGXCIFH-VYAYZGMFSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-10(2)9-12(15(21)22-16(3,4)5)18-14(20)13(19)11-7-6-8-17-11/h10-13,17,19H,6-9H2,1-5H3,(H,18,20)/t11-,12-,13?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 314.43 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10757659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).