4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid

C19H24N2O5 — CID 78106116

IUPAC4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
SMILESC#CCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C19H24N2O5/c1-4-8-15(17(22)20-16(18(23)24)11-13(2)3)21-19(25)26-12-14-9-6-5-7-10-14/h1,5-7,9-10,13,15-16H,8,11-12H2,2-3H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyAVYYYGZWDJPHFK-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.92
Rot. Bonds9

About 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid

4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid (PubChem CID 78106116) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
PubChem CID78106116
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
SMILESC#CCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C19H24N2O5/c1-4-8-15(17(22)20-16(18(23)24)11-13(2)3)21-19(25)26-12-14-9-6-5-7-10-14/h1,5-7,9-10,13,15-16H,8,11-12H2,2-3H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyAVYYYGZWDJPHFK-UHFFFAOYSA-N
XLogP1.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
CID 67335724
CID 67335724
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid (CID 78106116) is 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid is C#CCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid?
The InChIKey is AVYYYGZWDJPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-4-8-15(17(22)20-16(18(23)24)11-13(2)3)21-19(25)26-12-14-9-6-5-7-10-14/h1,5-7,9-10,13,15-16H,8,11-12H2,2-3H3,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid?
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid has a molecular weight of 360.41 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid is sourced from PubChem (CID 78106116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).