2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid

C11H22N6O4 — CID 145453727

IUPAC2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)O
InChIInChI=1S/C11H22N6O4/c1-6(9(20)16-5-8(18)19)17-10(21)7(12)3-2-4-15-11(13)14/h6-7H,2-5,12H2,1H3,(H,16,20)(H,17,21)(H,18,19)(H4,13,14,15)/t6-,7-/m0/s1
InChIKeyKWKQGHSSNHPGOW-BQBZGAKWSA-N
MW302.34 g/mol
LogP-2.93
Rot. Bonds9

About 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 145453727) has the molecular formula C11H22N6O4 and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid
PubChem CID145453727
Molecular FormulaC11H22N6O4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)O
InChIInChI=1S/C11H22N6O4/c1-6(9(20)16-5-8(18)19)17-10(21)7(12)3-2-4-15-11(13)14/h6-7H,2-5,12H2,1H3,(H,16,20)(H,17,21)(H,18,19)(H4,13,14,15)/t6-,7-/m0/s1
InChIKeyKWKQGHSSNHPGOW-BQBZGAKWSA-N
XLogP-2.93
TPSA185.92 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.34
LogP ≤ 5-2.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid (CID 145453727) is 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid is C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid?
The InChIKey is KWKQGHSSNHPGOW-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H22N6O4/c1-6(9(20)16-5-8(18)19)17-10(21)7(12)3-2-4-15-11(13)14/h6-7H,2-5,12H2,1H3,(H,16,20)(H,17,21)(H,18,19)(H4,13,14,15)/t6-,7-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 302.34 g/mol, XLogP of -2.93, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 145453727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).