2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C20H33N5O6 — CID 174828726

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C14H19NO4.C6H14N4O2/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;7-4(5(11)12)2-1-3-10-6(8)9/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyVXNOBPWTDUMYHH-UHFFFAOYSA-N
MW439.51 g/mol
LogP0.66
Rot. Bonds9

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 174828726) has the molecular formula C20H33N5O6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID174828726
Molecular FormulaC20H33N5O6
Molecular Weight439.51 g/mol
Exact Mass439.24
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C14H19NO4.C6H14N4O2/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;7-4(5(11)12)2-1-3-10-6(8)9/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyVXNOBPWTDUMYHH-UHFFFAOYSA-N
XLogP0.66
TPSA203.35 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 50.66
H-Bond Donors ≤ 56
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

methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2S,5S)-9-(diaminomethylideneamino)-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 161238944
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(3S)-3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 11787370
(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 175717157
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 174828726) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is VXNOBPWTDUMYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4.C6H14N4O2/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;7-4(5(11)12)2-1-3-10-6(8)9/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);4H,1-3,7H2,(H,11,12)(H4,8,9,10).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 439.51 g/mol, XLogP of 0.66, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 174828726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).