(2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid

C9H16N4O3 — CID 18395514

IUPAC(2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-2-7(14)13-6(8(15)16)4-3-5-12-9(10)11/h2,6H,1,3-5H2,(H,13,14)(H,15,16)(H4,10,11,12)/t6-/m0/s1
InChIKeyWPRNYEPSMPKBQW-LURJTMIESA-N
MW228.25 g/mol
LogP-1.20
Rot. Bonds7

About (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid (PubChem CID 18395514) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid
PubChem CID18395514
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-2-7(14)13-6(8(15)16)4-3-5-12-9(10)11/h2,6H,1,3-5H2,(H,13,14)(H,15,16)(H4,10,11,12)/t6-/m0/s1
InChIKeyWPRNYEPSMPKBQW-LURJTMIESA-N
XLogP-1.20
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-Acetyl-L-arginine
CID 67427
N2-Acetylarginine
CID 102807
2-[(2-Aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 333414
L-Arginine, L-alanyl-
CID 446132
Arg-Arg
CID 151956
Gly-Arg
CID 6426706
beta-alanyl-L-arginine
CID 440637
(2S)-5-amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 28170985
Nalpha-acetyl-DL-arginine dihydrate
CID 2802419
Gly-Gly-Arg
CID 133469
2-[[2-Amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 333441
Alanylarginine
CID 9964828

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid (CID 18395514) is (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid is C=CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid?
The InChIKey is WPRNYEPSMPKBQW-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N4O3/c1-2-7(14)13-6(8(15)16)4-3-5-12-9(10)11/h2,6H,1,3-5H2,(H,13,14)(H,15,16)(H4,10,11,12)/t6-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid has a molecular weight of 228.25 g/mol, XLogP of -1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 18395514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).