methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate

C31H33N5O5 — CID 154721027

IUPACmethyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)N=[N+]=[N-]
InChIInChI=1S/C31H33N5O5/c1-40-30(38)28(19-21-11-3-2-4-12-21)34-29(37)27(35-36-32)17-9-10-18-33-31(39)41-20-26-24-15-7-5-13-22(24)23-14-6-8-16-25(23)26/h2-8,11-16,26-28H,9-10,17-20H2,1H3,(H,33,39)(H,34,37)/t27-,28-/m0/s1
InChIKeyUCPZHFFKXFSFIA-NSOVKSMOSA-N
MW555.64 g/mol
LogP5.27
Rot. Bonds13

About methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate (PubChem CID 154721027) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
PubChem CID154721027
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Namemethyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)N=[N+]=[N-]
InChIInChI=1S/C31H33N5O5/c1-40-30(38)28(19-21-11-3-2-4-12-21)34-29(37)27(35-36-32)17-9-10-18-33-31(39)41-20-26-24-15-7-5-13-22(24)23-14-6-8-16-25(23)26/h2-8,11-16,26-28H,9-10,17-20H2,1H3,(H,33,39)(H,34,37)/t27-,28-/m0/s1
InChIKeyUCPZHFFKXFSFIA-NSOVKSMOSA-N
XLogP5.27
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2R)-2-azido-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75409974
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 163403751
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
9H-fluoren-9-ylmethyl N-[(5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 102315830
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10653164

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate (CID 154721027) is methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)N=[N+]=[N-].
What is the InChIKey of methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate?
The InChIKey is UCPZHFFKXFSFIA-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-40-30(38)28(19-21-11-3-2-4-12-21)34-29(37)27(35-36-32)17-9-10-18-33-31(39)41-20-26-24-15-7-5-13-22(24)23-14-6-8-16-25(23)26/h2-8,11-16,26-28H,9-10,17-20H2,1H3,(H,33,39)(H,34,37)/t27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate has a molecular weight of 555.64 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-azido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 154721027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).