(2S)-2-(carbamoylamino)pentanedioic acid;hydrate

C6H12N2O6 — CID 141207509

IUPAC(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
SMILESNC(=O)N[C@@H](CCC(=O)O)C(=O)O.O
InChIInChI=1S/C6H10N2O5.H2O/c7-6(13)8-3(5(11)12)1-2-4(9)10;/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13);1H2/t3-;/m0./s1
InChIKeyDWVLGDCWEFKKQL-DFWYDOINSA-N
MW208.17 g/mol
LogP-1.85
Rot. Bonds5

About (2S)-2-(carbamoylamino)pentanedioic acid;hydrate

(2S)-2-(carbamoylamino)pentanedioic acid;hydrate (PubChem CID 141207509) has the molecular formula C6H12N2O6 and a molecular weight of 208.17 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)pentanedioic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
PubChem CID141207509
Molecular FormulaC6H12N2O6
Molecular Weight208.17 g/mol
Exact Mass208.07
IUPAC Name(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
SMILESNC(=O)N[C@@H](CCC(=O)O)C(=O)O.O
InChIInChI=1S/C6H10N2O5.H2O/c7-6(13)8-3(5(11)12)1-2-4(9)10;/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13);1H2/t3-;/m0./s1
InChIKeyDWVLGDCWEFKKQL-DFWYDOINSA-N
XLogP-1.85
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
4-(carbamoylamino)-5-hydrazinyl-5-oxopentanoic acid
CID 139469955
2-(chloromethoxycarbonylamino)pentanedioic acid
CID 150490769
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
CID 18218179
(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid
CID 143672053
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)pentanedioic acid;hydrate?
The IUPAC name of (2S)-2-(carbamoylamino)pentanedioic acid;hydrate (CID 141207509) is (2S)-2-(carbamoylamino)pentanedioic acid;hydrate.
What is the SMILES notation for (2S)-2-(carbamoylamino)pentanedioic acid;hydrate?
The canonical SMILES for (2S)-2-(carbamoylamino)pentanedioic acid;hydrate is NC(=O)N[C@@H](CCC(=O)O)C(=O)O.O.
What is the InChIKey of (2S)-2-(carbamoylamino)pentanedioic acid;hydrate?
The InChIKey is DWVLGDCWEFKKQL-DFWYDOINSA-N. The full InChI is InChI=1S/C6H10N2O5.H2O/c7-6(13)8-3(5(11)12)1-2-4(9)10;/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13);1H2/t3-;/m0./s1.
What are the key properties of (2S)-2-(carbamoylamino)pentanedioic acid;hydrate?
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate has a molecular weight of 208.17 g/mol, XLogP of -1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)pentanedioic acid;hydrate is sourced from PubChem (CID 141207509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).