(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid

C17H29NO7 — CID 89422452

IUPAC(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid
SMILESC=C[C@@H](C(CCO)C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO7/c1-8-12(11(9-10-19)13(20)21)18(14(22)24-16(2,3)4)15(23)25-17(5,6)7/h8,11-12,19H,1,9-10H2,2-7H3,(H,20,21)/t11?,12-/m0/s1
InChIKeyTYMUPNZGMHXTEF-KIYNQFGBSA-N
MW359.42 g/mol
LogP2.80
Rot. Bonds6

About (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid

(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid (PubChem CID 89422452) has the molecular formula C17H29NO7 and a molecular weight of 359.42 g/mol. Its IUPAC name is (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid
PubChem CID89422452
Molecular FormulaC17H29NO7
Molecular Weight359.42 g/mol
Exact Mass359.19
IUPAC Name(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid
SMILESC=C[C@@H](C(CCO)C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO7/c1-8-12(11(9-10-19)13(20)21)18(14(22)24-16(2,3)4)15(23)25-17(5,6)7/h8,11-12,19H,1,9-10H2,2-7H3,(H,20,21)/t11?,12-/m0/s1
InChIKeyTYMUPNZGMHXTEF-KIYNQFGBSA-N
XLogP2.80
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-hex-1-en-3-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 14143447
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
CID 101425111
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
2-[ethenyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 18784338
tert-butyl N-hydroxy-N-(5-methylhex-1-en-3-yl)carbamate
CID 11593809
tert-butyl N-hydroxy-N-[(2S)-1-hydroxypent-4-en-2-yl]carbamate
CID 162406608
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid?
The IUPAC name of (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid (CID 89422452) is (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid.
What is the SMILES notation for (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid?
The canonical SMILES for (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid is C=C[C@@H](C(CCO)C(=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]-2-(2-hydroxyethyl)pent-4-enoic acid?
The InChIKey is TYMUPNZGMHXTEF-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H29NO7/c1-8-12(11(9-10-19)13(20)21)18(14(22)24-16(2,3)4)15(23)25-17(5,6)7/h8,11-12,19H,1,9-10H2,2-7H3,(H,20,21)/t11?,12-/m0/s1.
What are the key properties of (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid?
(3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid has a molecular weight of 359.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)pent-4-enoic acid is sourced from PubChem (CID 89422452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).