methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate

C16H25N5O4 — CID 21120435

IUPACmethyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
SMILESCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C16H25N5O4/c1-25-15(24)13(3-2-8-20-16(18)19)21-14(23)12(17)9-10-4-6-11(22)7-5-10/h4-7,12-13,22H,2-3,8-9,17H2,1H3,(H,21,23)(H4,18,19,20)/t12?,13-/m1/s1
InChIKeyLOHSJZLQNKMZMK-ZGTCLIOFSA-N
MW351.41 g/mol
LogP-1.03
Rot. Bonds9

About methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate

methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 21120435) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
PubChem CID21120435
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Namemethyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
SMILESCOC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C16H25N5O4/c1-25-15(24)13(3-2-8-20-16(18)19)21-14(23)12(17)9-10-4-6-11(22)7-5-10/h4-7,12-13,22H,2-3,8-9,17H2,1H3,(H,21,23)(H4,18,19,20)/t12?,13-/m1/s1
InChIKeyLOHSJZLQNKMZMK-ZGTCLIOFSA-N
XLogP-1.03
TPSA166.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
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

(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;methane
CID 132967929
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide
CID 129215788
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71346991
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanamide
CID 21121549
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18232125
2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19950847
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19951626
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25255387
6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18231874
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18232070
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 19950608
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017549

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 21120435) is methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is COC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
The InChIKey is LOHSJZLQNKMZMK-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-25-15(24)13(3-2-8-20-16(18)19)21-14(23)12(17)9-10-4-6-11(22)7-5-10/h4-7,12-13,22H,2-3,8-9,17H2,1H3,(H,21,23)(H4,18,19,20)/t12?,13-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 351.41 g/mol, XLogP of -1.03, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 21120435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).