(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate

C18H30N3O7- — CID 7091449

IUPAC(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC1
InChIInChI=1S/C18H31N3O7/c1-10(19-17(27)28-18(3,4)5)15(24)21-8-6-12(7-9-21)14(23)20-13(11(2)22)16(25)26/h10-13,22H,6-9H2,1-5H3,(H,19,27)(H,20,23)(H,25,26)/p-1/t10-,11-,13-/m0/s1
InChIKeyIFKBPZOWRVNSAZ-GVXVVHGQSA-M
MW400.45 g/mol
LogP-1.25
Rot. Bonds6

About (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate

(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate (PubChem CID 7091449) has the molecular formula C18H30N3O7- and a molecular weight of 400.45 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate
PubChem CID7091449
Molecular FormulaC18H30N3O7-
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC1
InChIInChI=1S/C18H31N3O7/c1-10(19-17(27)28-18(3,4)5)15(24)21-8-6-12(7-9-21)14(23)20-13(11(2)22)16(25)26/h10-13,22H,6-9H2,1-5H3,(H,19,27)(H,20,23)(H,25,26)/p-1/t10-,11-,13-/m0/s1
InChIKeyIFKBPZOWRVNSAZ-GVXVVHGQSA-M
XLogP-1.25
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-carbamoylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 24688681
3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 3772662
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87920058
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3580219
3-methyl-2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 3475298
tert-butyl N-[1-[4-(4-methylbenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55956466
(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate
CID 7095732
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
CID 175191269
N-[3-hydroxy-1-oxo-1-(4-propan-2-ylpiperidin-1-yl)butan-2-yl]cyclopropanecarboxamide
CID 110015987
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate?
The IUPAC name of (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate (CID 7091449) is (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate?
The InChIKey is IFKBPZOWRVNSAZ-GVXVVHGQSA-M. The full InChI is InChI=1S/C18H31N3O7/c1-10(19-17(27)28-18(3,4)5)15(24)21-8-6-12(7-9-21)14(23)20-13(11(2)22)16(25)26/h10-13,22H,6-9H2,1-5H3,(H,19,27)(H,20,23)(H,25,26)/p-1/t10-,11-,13-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate?
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate has a molecular weight of 400.45 g/mol, XLogP of -1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate is sourced from PubChem (CID 7091449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).