(2S)-2-(carbamoylamino)butanedioate

C5H6N2O5-2 — CID 5460257

IUPAC(2S)-2-(carbamoylamino)butanedioate
SMILESNC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1
InChIKeyHLKXYZVTANABHZ-REOHCLBHSA-L
MW174.11 g/mol
LogP-4.09
Rot. Bonds4

About (2S)-2-(carbamoylamino)butanedioate

(2S)-2-(carbamoylamino)butanedioate (PubChem CID 5460257) has the molecular formula C5H6N2O5-2 and a molecular weight of 174.11 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)butanedioate.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)butanedioate
PubChem CID5460257
Molecular FormulaC5H6N2O5-2
Molecular Weight174.11 g/mol
Exact Mass174.03
IUPAC Name(2S)-2-(carbamoylamino)butanedioate
SMILESNC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1
InChIKeyHLKXYZVTANABHZ-REOHCLBHSA-L
XLogP-4.09
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-4.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

calcium 2-(carbamoylamino)butanedioate
CID 156759447
(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate
CID 7319306
sodium 2-(carbamoylamino)-4-hydroxy-4-oxobutanoate
CID 155673077
2-[(2-aminoacetyl)amino]butanedioate
CID 22257641
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
2-(1,2-dicarboxylatoethylamino)butanedioate;bis(manganese(2+))
CID 87472232
dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 176895513
bis(cobalt(2+));2-(1,2-dicarboxylatoethylamino)butanedioate
CID 175697407
calcium;magnesium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 87157443
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
CID 175697415
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
CID 7009607
disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate
CID 14083904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)butanedioate?
The IUPAC name of (2S)-2-(carbamoylamino)butanedioate (CID 5460257) is (2S)-2-(carbamoylamino)butanedioate.
What is the SMILES notation for (2S)-2-(carbamoylamino)butanedioate?
The canonical SMILES for (2S)-2-(carbamoylamino)butanedioate is NC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-(carbamoylamino)butanedioate?
The InChIKey is HLKXYZVTANABHZ-REOHCLBHSA-L. The full InChI is InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)butanedioate?
(2S)-2-(carbamoylamino)butanedioate has a molecular weight of 174.11 g/mol, XLogP of -4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)butanedioate is sourced from PubChem (CID 5460257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).