benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate

C21H23IN2O4 — CID 139397639

IUPACbenzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate
SMILESO=C(CC[C@H](NC(=O)CCc1ccccc1)C(=O)OCc1ccccc1)NI
InChIInChI=1S/C21H23IN2O4/c22-24-20(26)14-12-18(21(27)28-15-17-9-5-2-6-10-17)23-19(25)13-11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyDXSYVGAVRLXKRO-SFHVURJKSA-N
MW494.33 g/mol
LogP3.09
Rot. Bonds10

About benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate

benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate (PubChem CID 139397639) has the molecular formula C21H23IN2O4 and a molecular weight of 494.33 g/mol. Its IUPAC name is benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate
PubChem CID139397639
Molecular FormulaC21H23IN2O4
Molecular Weight494.33 g/mol
Exact Mass494.07
IUPAC Namebenzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate
SMILESO=C(CC[C@H](NC(=O)CCc1ccccc1)C(=O)OCc1ccccc1)NI
InChIInChI=1S/C21H23IN2O4/c22-24-20(26)14-12-18(21(27)28-15-17-9-5-2-6-10-17)23-19(25)13-11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyDXSYVGAVRLXKRO-SFHVURJKSA-N
XLogP3.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate
CID 155929763
benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate
CID 123991737
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
benzyl (2S)-5-(2,2-diphenylhydrazinyl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 126007491
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
benzyl (2S)-4-methyl-2-[(2-oxo-4-phenylbutanoyl)amino]pentanoate
CID 10894222

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate?
The IUPAC name of benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate (CID 139397639) is benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate.
What is the SMILES notation for benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate?
The canonical SMILES for benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate is O=C(CC[C@H](NC(=O)CCc1ccccc1)C(=O)OCc1ccccc1)NI.
What is the InChIKey of benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate?
The InChIKey is DXSYVGAVRLXKRO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23IN2O4/c22-24-20(26)14-12-18(21(27)28-15-17-9-5-2-6-10-17)23-19(25)13-11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate?
benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate has a molecular weight of 494.33 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate is sourced from PubChem (CID 139397639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).