3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid

C7H12N2O4 — CID 62232320

IUPAC3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
SMILESCNC(=O)C(C)NC(=O)CC(=O)O
InChIInChI=1S/C7H12N2O4/c1-4(7(13)8-2)9-5(10)3-6(11)12/h4H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)
InChIKeyYWQPGKAARQVMNE-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.29
Rot. Bonds4

About 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid

3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid (PubChem CID 62232320) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
PubChem CID62232320
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
SMILESCNC(=O)C(C)NC(=O)CC(=O)O
InChIInChI=1S/C7H12N2O4/c1-4(7(13)8-2)9-5(10)3-6(11)12/h4H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)
InChIKeyYWQPGKAARQVMNE-UHFFFAOYSA-N
XLogP-1.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61464488
(2R)-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 94523923
2-methyl-N-[1-[[1-[[1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71340573
2-(chloroamino)-N-methylpropanamide
CID 19827989
2-[[2-(azetidin-3-yl)acetyl]amino]-N-methylpropanamide
CID 64611012
2-[[2-(2-aminoethoxy)acetyl]amino]-N-methylpropanamide
CID 79478783
(2S)-2-amino-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 14888125
2-(2-bromopropanoylamino)-N-methylpropanamide
CID 107904965
N-methyl-2-(methylcarbamothioylamino)propanamide
CID 115588003
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71361060
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
2-[[2-(cyclopentylamino)acetyl]amino]-N-methylpropanamide
CID 61467728

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid (CID 62232320) is 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid is CNC(=O)C(C)NC(=O)CC(=O)O.
What is the InChIKey of 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
The InChIKey is YWQPGKAARQVMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-4(7(13)8-2)9-5(10)3-6(11)12/h4H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12).
What are the key properties of 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid?
3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid has a molecular weight of 188.18 g/mol, XLogP of -1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 62232320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).