(2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid

C19H29N5O5 — CID 118387730

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C19H29N5O5/c1-19(2,3)29-18(28)23-11-12-6-8-13(9-7-12)15(25)24-14(16(26)27)5-4-10-22-17(20)21/h6-9,14H,4-5,10-11H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)(H4,20,21,22)/t14-/m0/s1
InChIKeyXKFZAQOZIAXPND-AWEZNQCLSA-N
MW407.47 g/mol
LogP0.95
Rot. Bonds9

About (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid (PubChem CID 118387730) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid
PubChem CID118387730
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C19H29N5O5/c1-19(2,3)29-18(28)23-11-12-6-8-13(9-7-12)15(25)24-14(16(26)27)5-4-10-22-17(20)21/h6-9,14H,4-5,10-11H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)(H4,20,21,22)/t14-/m0/s1
InChIKeyXKFZAQOZIAXPND-AWEZNQCLSA-N
XLogP0.95
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.95
H-Bond Donors ≤ 55
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 (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid (CID 118387730) is (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid is CC(C)(C)OC(=O)NCc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid?
The InChIKey is XKFZAQOZIAXPND-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-19(2,3)29-18(28)23-11-12-6-8-13(9-7-12)15(25)24-14(16(26)27)5-4-10-22-17(20)21/h6-9,14H,4-5,10-11H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)(H4,20,21,22)/t14-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid has a molecular weight of 407.47 g/mol, XLogP of 0.95, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 118387730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).