(2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid

C9H18N4O6 — CID 87803382

IUPAC(2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
SMILESN[C@@H](CCC(=O)O)C(=O)O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C5H9NO4.C4H9N3O2/c6-3(5(9)10)1-2-4(7)8;1-7(4(5)6)2-3(8)9/h3H,1-2,6H2,(H,7,8)(H,9,10);2H2,1H3,(H3,5,6)(H,8,9)/t3-;/m0./s1
InChIKeyDYYMWGVLTAGCPW-DFWYDOINSA-N
MW278.26 g/mol
LogP-1.84
Rot. Bonds6

About (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid

(2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid (PubChem CID 87803382) has the molecular formula C9H18N4O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
PubChem CID87803382
Molecular FormulaC9H18N4O6
Molecular Weight278.26 g/mol
Exact Mass278.12
IUPAC Name(2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
SMILESN[C@@H](CCC(=O)O)C(=O)O.[H]/N=C(\N)N(C)CC(=O)O
InChIInChI=1S/C5H9NO4.C4H9N3O2/c6-3(5(9)10)1-2-4(7)8;1-7(4(5)6)2-3(8)9/h3H,1-2,6H2,(H,7,8)(H,9,10);2H2,1H3,(H3,5,6)(H,8,9)/t3-;/m0./s1
InChIKeyDYYMWGVLTAGCPW-DFWYDOINSA-N
XLogP-1.84
TPSA191.03 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.26
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-aminobutanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
CID 10286051
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxybutanedioic acid
CID 10355479
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid
CID 131964074
6,8-bis(sulfanyl)octanoic acid;2-[carbamimidoyl(methyl)amino]acetic acid
CID 10236840
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate
CID 23721155
disodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);hydrogen phosphate
CID 175418807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid?
The IUPAC name of (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid (CID 87803382) is (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid?
The canonical SMILES for (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid is N[C@@H](CCC(=O)O)C(=O)O.[H]/N=C(\N)N(C)CC(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid?
The InChIKey is DYYMWGVLTAGCPW-DFWYDOINSA-N. The full InChI is InChI=1S/C5H9NO4.C4H9N3O2/c6-3(5(9)10)1-2-4(7)8;1-7(4(5)6)2-3(8)9/h3H,1-2,6H2,(H,7,8)(H,9,10);2H2,1H3,(H3,5,6)(H,8,9)/t3-;/m0./s1.
What are the key properties of (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid?
(2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid has a molecular weight of 278.26 g/mol, XLogP of -1.84, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid is sourced from PubChem (CID 87803382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).