(2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid

C16H29NO5 — CID 139916814

IUPAC(2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
SMILESC=CC[C@@](C(=O)O)([C@@H](C)CC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-8-10-16(13(18)19,12(3)9-2)17(11-21-7)14(20)22-15(4,5)6/h8,12H,1,9-11H2,2-7H3,(H,18,19)/t12-,16-/m0/s1
InChIKeyRYJCUEFPMCLLDV-LRDDRELGSA-N
MW315.41 g/mol
LogP3.27
Rot. Bonds8

About (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid

(2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid (PubChem CID 139916814) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
PubChem CID139916814
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name(2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
SMILESC=CC[C@@](C(=O)O)([C@@H](C)CC)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-8-10-16(13(18)19,12(3)9-2)17(11-21-7)14(20)22-15(4,5)6/h8,12H,1,9-11H2,2-7H3,(H,18,19)/t12-,16-/m0/s1
InChIKeyRYJCUEFPMCLLDV-LRDDRELGSA-N
XLogP3.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
CID 101053581
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
CID 134594143
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
CID 139916811
tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate
CID 102278228
tert-butyl N-hydroxy-N-(3-oxopentan-2-yl)carbamate
CID 87963797
tert-butyl N-ethyl-N-(3-methylbutyl)carbamate;prop-1-ene
CID 143879621
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
tert-butyl N-(1-amino-3-methoxypropan-2-yl)-N-butan-2-ylcarbamate
CID 143200496
tert-butyl N-ethenyl-N-propan-2-ylcarbamate
CID 88918328
tert-butyl N-hydroxy-N-[(2S)-1-hydroxypent-4-en-2-yl]carbamate
CID 162406608
tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
CID 72647061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid (CID 139916814) is (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid is C=CC[C@@](C(=O)O)([C@@H](C)CC)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
The InChIKey is RYJCUEFPMCLLDV-LRDDRELGSA-N. The full InChI is InChI=1S/C16H29NO5/c1-8-10-16(13(18)19,12(3)9-2)17(11-21-7)14(20)22-15(4,5)6/h8,12H,1,9-11H2,2-7H3,(H,18,19)/t12-,16-/m0/s1.
What are the key properties of (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
(2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid has a molecular weight of 315.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-butan-2-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid is sourced from PubChem (CID 139916814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).