(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid

C17H39N9O7 — CID 122669620

IUPAC(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H13N3O3.C5H12N2O2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4(5(10)11)2-1-3-9-6(8)12;6-3-1-2-4(7)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,1-3,7H2,(H,10,11)(H3,8,9,12);4H,1-3,6-7H2,(H,8,9)/t3*4-/m000/s1
InChIKeyPAUPHOMRDKVPFG-MOBQZEGBSA-N
MW481.56 g/mol
LogP-3.56
Rot. Bonds14

About (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid

(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid (PubChem CID 122669620) has the molecular formula C17H39N9O7 and a molecular weight of 481.56 g/mol. Its IUPAC name is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid
PubChem CID122669620
Molecular FormulaC17H39N9O7
Molecular Weight481.56 g/mol
Exact Mass481.30
IUPAC Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H13N3O3.C5H12N2O2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4(5(10)11)2-1-3-9-6(8)12;6-3-1-2-4(7)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,1-3,7H2,(H,10,11)(H3,8,9,12);4H,1-3,6-7H2,(H,8,9)/t3*4-/m000/s1
InChIKeyPAUPHOMRDKVPFG-MOBQZEGBSA-N
XLogP-3.56
TPSA335.50 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 5-3.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2,4-diaminobutanoic acid
CID 122439105
2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
CID 173317858
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid
CID 173329365
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid (CID 122669620) is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid is NC(=O)NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid?
The InChIKey is PAUPHOMRDKVPFG-MOBQZEGBSA-N. The full InChI is InChI=1S/C6H14N4O2.C6H13N3O3.C5H12N2O2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4(5(10)11)2-1-3-9-6(8)12;6-3-1-2-4(7)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,1-3,7H2,(H,10,11)(H3,8,9,12);4H,1-3,6-7H2,(H,8,9)/t3*4-/m000/s1.
What are the key properties of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid?
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid has a molecular weight of 481.56 g/mol, XLogP of -3.56, 14 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid is sourced from PubChem (CID 122669620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).