(4S)-4-acetamidopent-2-ynedioic acid

C7H7NO5 — CID 138699455

IUPAC(4S)-4-acetamidopent-2-ynedioic acid
SMILESCC(=O)N[C@@H](C#CC(=O)O)C(=O)O
InChIInChI=1S/C7H7NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyBTMMKEQYYKVAEB-YFKPBYRVSA-N
MW185.13 g/mol
LogP-1.34
Rot. Bonds2

About (4S)-4-acetamidopent-2-ynedioic acid

(4S)-4-acetamidopent-2-ynedioic acid (PubChem CID 138699455) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is (4S)-4-acetamidopent-2-ynedioic acid.

Molecular Properties

Compound Name(4S)-4-acetamidopent-2-ynedioic acid
PubChem CID138699455
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name(4S)-4-acetamidopent-2-ynedioic acid
SMILESCC(=O)N[C@@H](C#CC(=O)O)C(=O)O
InChIInChI=1S/C7H7NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyBTMMKEQYYKVAEB-YFKPBYRVSA-N
XLogP-1.34
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamidopent-3-ynoic acid
CID 102057643
prop-2-yne-1,1,3-tricarboxylic acid
CID 19913916
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(2S)-2-acetamido-2-cyanoacetamide
CID 728882
(2S)-3-acetamido-2-methylbutanoic acid
CID 87205249
2-acetamido-3-methylbut-3-enoic acid
CID 112692957
4-oxopent-2-ynoic acid
CID 57311770
(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid
CID 144619182
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
(2R)-2-acetamido-2-(methylcarbamoylamino)acetic acid
CID 94065255
3-acetamido-4-methylpentanoic acid
CID 22460001

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamidopent-2-ynedioic acid?
The IUPAC name of (4S)-4-acetamidopent-2-ynedioic acid (CID 138699455) is (4S)-4-acetamidopent-2-ynedioic acid.
What is the SMILES notation for (4S)-4-acetamidopent-2-ynedioic acid?
The canonical SMILES for (4S)-4-acetamidopent-2-ynedioic acid is CC(=O)N[C@@H](C#CC(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-acetamidopent-2-ynedioic acid?
The InChIKey is BTMMKEQYYKVAEB-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H7NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1.
What are the key properties of (4S)-4-acetamidopent-2-ynedioic acid?
(4S)-4-acetamidopent-2-ynedioic acid has a molecular weight of 185.13 g/mol, XLogP of -1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamidopent-2-ynedioic acid is sourced from PubChem (CID 138699455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).