(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride

C11H25ClN4O5 — CID 2729004

IUPAC(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.Cl.O
InChIInChI=1S/C11H22N4O4.ClH.H2O/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;;/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1H;1H2/t7-;;/m0../s1
InChIKeyOVXLPYFDJUFEHQ-KLXURFKVSA-N
MW328.80 g/mol
LogP-0.38
Rot. Bonds6

About (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride

(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride (PubChem CID 2729004) has the molecular formula C11H25ClN4O5 and a molecular weight of 328.80 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
PubChem CID2729004
Molecular FormulaC11H25ClN4O5
Molecular Weight328.80 g/mol
Exact Mass328.15
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.Cl.O
InChIInChI=1S/C11H22N4O4.ClH.H2O/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;;/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1H;1H2/t7-;;/m0../s1
InChIKeyOVXLPYFDJUFEHQ-KLXURFKVSA-N
XLogP-0.38
TPSA171.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
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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Related Compounds

5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
(2S)-5-(1-carboxyethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10709470
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 86222746
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium
CID 122174077
2,3-dihydroxypropyl (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11811104
[(2S)-2,3-dihydroxypropyl] (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 101142488
2-[[2-[[3-carboxy-2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22078264
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid
CID 175787528
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174828726
(2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10613321

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride (CID 2729004) is (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride is CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.Cl.O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride?
The InChIKey is OVXLPYFDJUFEHQ-KLXURFKVSA-N. The full InChI is InChI=1S/C11H22N4O4.ClH.H2O/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;;/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1H;1H2/t7-;;/m0../s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride?
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of -0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride is sourced from PubChem (CID 2729004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).