ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate

C17H21N5O4 — CID 54039912

IUPACethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
SMILESC#C[C@H](CC(=O)OCC)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C17H21N5O4/c1-3-12(9-15(24)26-4-2)21-14(23)10-20-16(25)11-6-5-7-13(8-11)22-17(18)19/h1,5-8,12H,4,9-10H2,2H3,(H,20,25)(H,21,23)(H4,18,19,22)/t12-/m1/s1
InChIKeyLLPBGQKNTOCUSK-GFCCVEGCSA-N
MW359.39 g/mol
LogP-0.61
Rot. Bonds8

About ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate

ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate (PubChem CID 54039912) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
PubChem CID54039912
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Nameethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
SMILESC#C[C@H](CC(=O)OCC)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C17H21N5O4/c1-3-12(9-15(24)26-4-2)21-14(23)10-20-16(25)11-6-5-7-13(8-11)22-17(18)19/h1,5-8,12H,4,9-10H2,2H3,(H,20,25)(H,21,23)(H4,18,19,22)/t12-/m1/s1
InChIKeyLLPBGQKNTOCUSK-GFCCVEGCSA-N
XLogP-0.61
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 56616485
ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate
CID 19357362
ethyl 3-(4-bromothiophen-2-yl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745487
ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54365311
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate?
The IUPAC name of ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate (CID 54039912) is ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate is C#C[C@H](CC(=O)OCC)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1.
What is the InChIKey of ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate?
The InChIKey is LLPBGQKNTOCUSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-3-12(9-15(24)26-4-2)21-14(23)10-20-16(25)11-6-5-7-13(8-11)22-17(18)19/h1,5-8,12H,4,9-10H2,2H3,(H,20,25)(H,21,23)(H4,18,19,22)/t12-/m1/s1.
What are the key properties of ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate?
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate has a molecular weight of 359.39 g/mol, XLogP of -0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate is sourced from PubChem (CID 54039912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).