2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C11H22N6O5 — CID 18223812

IUPAC2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
SMILESNC(N)=NCCCC(NC(=O)C(N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C11H22N6O5/c12-6(5-18)9(21)17-7(2-1-3-15-11(13)14)10(22)16-4-8(19)20/h6-7,18H,1-5,12H2,(H,16,22)(H,17,21)(H,19,20)(H4,13,14,15)
InChIKeyHQTKVSCNCDLXSX-UHFFFAOYSA-N
MW318.33 g/mol
LogP-3.95
Rot. Bonds10

About 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 18223812) has the molecular formula C11H22N6O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
PubChem CID18223812
Molecular FormulaC11H22N6O5
Molecular Weight318.33 g/mol
Exact Mass318.17
IUPAC Name2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
SMILESNC(N)=NCCCC(NC(=O)C(N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C11H22N6O5/c12-6(5-18)9(21)17-7(2-1-3-15-11(13)14)10(22)16-4-8(19)20/h6-7,18H,1-5,12H2,(H,16,22)(H,17,21)(H,19,20)(H4,13,14,15)
InChIKeyHQTKVSCNCDLXSX-UHFFFAOYSA-N
XLogP-3.95
TPSA206.15 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 5-3.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 145456579
3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18247052
4-(carboxymethylamino)-3-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid
CID 22652543
3-amino-4-[[1-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18246952
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18240548
2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18242933
2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 45279083
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18256508
3-amino-4-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246534
5-(carboxymethylamino)-4-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-5-oxopentanoic acid
CID 22652583
2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 175717350
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetic acid
CID 18302859

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 18223812) is 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is NC(N)=NCCCC(NC(=O)C(N)CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
The InChIKey is HQTKVSCNCDLXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6O5/c12-6(5-18)9(21)17-7(2-1-3-15-11(13)14)10(22)16-4-8(19)20/h6-7,18H,1-5,12H2,(H,16,22)(H,17,21)(H,19,20)(H4,13,14,15).
What are the key properties of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 318.33 g/mol, XLogP of -3.95, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 18223812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).