(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C8H17N5O3 — CID 6426706

IUPAC(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)/t5-/m0/s1
InChIKeyJLXVRFDTDUGQEE-YFKPBYRVSA-N
MW231.26 g/mol
LogP-2.43
Rot. Bonds7

About (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 6426706) has the molecular formula C8H17N5O3 and a molecular weight of 231.26 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID6426706
Molecular FormulaC8H17N5O3
Molecular Weight231.26 g/mol
Exact Mass231.13
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)/t5-/m0/s1
InChIKeyJLXVRFDTDUGQEE-YFKPBYRVSA-N
XLogP-2.43
TPSA156.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 6426706) is (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is JLXVRFDTDUGQEE-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 231.26 g/mol, XLogP of -2.43, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 6426706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).