(4S)-4-(carboxymethylamino)-5-oxopentanoic acid

C7H11NO5 — CID 177256795

IUPAC(4S)-4-(carboxymethylamino)-5-oxopentanoic acid
SMILESO=C[C@H](CCC(=O)O)NCC(=O)O
InChIInChI=1S/C7H11NO5/c9-4-5(1-2-6(10)11)8-3-7(12)13/h4-5,8H,1-3H2,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyJSHZSQHJCIEVOQ-YFKPBYRVSA-N
MW189.17 g/mol
LogP-0.91
Rot. Bonds7

About (4S)-4-(carboxymethylamino)-5-oxopentanoic acid

(4S)-4-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 177256795) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (4S)-4-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID177256795
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(4S)-4-(carboxymethylamino)-5-oxopentanoic acid
SMILESO=C[C@H](CCC(=O)O)NCC(=O)O
InChIInChI=1S/C7H11NO5/c9-4-5(1-2-6(10)11)8-3-7(12)13/h4-5,8H,1-3H2,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyJSHZSQHJCIEVOQ-YFKPBYRVSA-N
XLogP-0.91
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

14-[(4-carboxy-1-oxobutan-2-yl)amino]tetradecanoic acid
CID 145026904
(4S)-4-acetamido-5-oxopentanoic acid
CID 57465512
(4S)-4-(methoxyamino)-5-oxopentanoic acid
CID 118398676
5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid
CID 172694165
(4S)-4-(2-ethylhexylamino)-5-oxopentanoic acid
CID 90948928
(4R)-4-(3-aminopropanoylamino)-5-oxopentanoic acid
CID 122462104
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
(4S)-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 22885522
2,3-bis(carboxymethylamino)propanoic acid
CID 10922022
2-(carboxymethylamino)acetic acid
CID 8897
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 54125890
4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 173301727

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(carboxymethylamino)-5-oxopentanoic acid (CID 177256795) is (4S)-4-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(carboxymethylamino)-5-oxopentanoic acid is O=C[C@H](CCC(=O)O)NCC(=O)O.
What is the InChIKey of (4S)-4-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is JSHZSQHJCIEVOQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO5/c9-4-5(1-2-6(10)11)8-3-7(12)13/h4-5,8H,1-3H2,(H,10,11)(H,12,13)/t5-/m0/s1.
What are the key properties of (4S)-4-(carboxymethylamino)-5-oxopentanoic acid?
(4S)-4-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 189.17 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 177256795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).