ethoxycarbonyl (3S)-3-aminopent-4-ynoate

C8H11NO4 — CID 174301335

IUPACethoxycarbonyl (3S)-3-aminopent-4-ynoate
SMILESC#C[C@@H](N)CC(=O)OC(=O)OCC
InChIInChI=1S/C8H11NO4/c1-3-6(9)5-7(10)13-8(11)12-4-2/h1,6H,4-5,9H2,2H3/t6-/m1/s1
InChIKeySQLUKSMCIUPZBJ-ZCFIWIBFSA-N
MW185.18 g/mol
LogP0.04
Rot. Bonds3

About ethoxycarbonyl (3S)-3-aminopent-4-ynoate

ethoxycarbonyl (3S)-3-aminopent-4-ynoate (PubChem CID 174301335) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethoxycarbonyl (3S)-3-aminopent-4-ynoate.

Molecular Properties

Compound Nameethoxycarbonyl (3S)-3-aminopent-4-ynoate
PubChem CID174301335
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameethoxycarbonyl (3S)-3-aminopent-4-ynoate
SMILESC#C[C@@H](N)CC(=O)OC(=O)OCC
InChIInChI=1S/C8H11NO4/c1-3-6(9)5-7(10)13-8(11)12-4-2/h1,6H,4-5,9H2,2H3/t6-/m1/s1
InChIKeySQLUKSMCIUPZBJ-ZCFIWIBFSA-N
XLogP0.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyl 3-amino-3-cyclopropylpropanoate
CID 174865263
dimethylcarbamoyl ethyl carbonate
CID 139667668
ethoxycarbonyl (2S)-2-aminopropanoate
CID 57068155
ethoxycarbonyl 2-fluoroacetate;palladium
CID 174611584
bis(ethoxycarbonyl) octanedioate
CID 175404466
acetylene;diethyl carbonate
CID 87073597
ethoxycarbonyl 2-(propan-2-ylamino)acetate
CID 174827011
ethoxycarbonyl acetate
CID 169432619
ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate
CID 24894734
CID 175796855
CID 175796855
methyl (4R)-4-aminohex-5-ynoate
CID 88718815
ethoxycarbonyl 2-(diaminomethylideneamino)acetate
CID 174637837

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl (3S)-3-aminopent-4-ynoate?
The IUPAC name of ethoxycarbonyl (3S)-3-aminopent-4-ynoate (CID 174301335) is ethoxycarbonyl (3S)-3-aminopent-4-ynoate.
What is the SMILES notation for ethoxycarbonyl (3S)-3-aminopent-4-ynoate?
The canonical SMILES for ethoxycarbonyl (3S)-3-aminopent-4-ynoate is C#C[C@@H](N)CC(=O)OC(=O)OCC.
What is the InChIKey of ethoxycarbonyl (3S)-3-aminopent-4-ynoate?
The InChIKey is SQLUKSMCIUPZBJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-6(9)5-7(10)13-8(11)12-4-2/h1,6H,4-5,9H2,2H3/t6-/m1/s1.
What are the key properties of ethoxycarbonyl (3S)-3-aminopent-4-ynoate?
ethoxycarbonyl (3S)-3-aminopent-4-ynoate has a molecular weight of 185.18 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl (3S)-3-aminopent-4-ynoate is sourced from PubChem (CID 174301335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).