(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid

C11H19NO5 — CID 130420470

IUPAC(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-5-6-7(8(13)9(14)15)12-10(16)17-11(2,3)4/h5,7-8,13H,1,6H2,2-4H3,(H,12,16)(H,14,15)/t7-,8?/m0/s1
InChIKeyYCVRIOLIDRSHAB-JAMMHHFISA-N
MW245.27 g/mol
LogP0.90
Rot. Bonds5

About (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid

(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (PubChem CID 130420470) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.

Molecular Properties

Compound Name(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
PubChem CID130420470
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-5-6-7(8(13)9(14)15)12-10(16)17-11(2,3)4/h5,7-8,13H,1,6H2,2-4H3,(H,12,16)(H,14,15)/t7-,8?/m0/s1
InChIKeyYCVRIOLIDRSHAB-JAMMHHFISA-N
XLogP0.90
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154730311
(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154729026
(3R)-4-ethylsulfanyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126762335
tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
CID 89204455
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
tert-butyl N-(4-hydroxyhept-6-en-2-yl)carbamate
CID 541819
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The IUPAC name of (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (CID 130420470) is (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.
What is the SMILES notation for (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The canonical SMILES for (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is C=CC[C@H](NC(=O)OC(C)(C)C)C(O)C(=O)O.
What is the InChIKey of (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The InChIKey is YCVRIOLIDRSHAB-JAMMHHFISA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-6-7(8(13)9(14)15)12-10(16)17-11(2,3)4/h5,7-8,13H,1,6H2,2-4H3,(H,12,16)(H,14,15)/t7-,8?/m0/s1.
What are the key properties of (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is sourced from PubChem (CID 130420470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).