ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate

C23H33N3O4 — CID 146283387

IUPACethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate
SMILESC#CCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)OCC
InChIInChI=1S/C23H33N3O4/c1-3-5-7-15-21(27)25-20(17-18-12-8-6-9-13-18)22(28)26-19(14-10-11-16-24)23(29)30-4-2/h1,6,8-9,12-13,19-20H,4-5,7,10-11,14-17,24H2,2H3,(H,25,27)(H,26,28)/t19-,20+/m0/s1
InChIKeyAPHCBMBJDRGKBE-VQTJNVASSA-N
MW415.53 g/mol
LogP1.69
Rot. Bonds14

About ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate

ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate (PubChem CID 146283387) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate
PubChem CID146283387
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nameethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate
SMILESC#CCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)OCC
InChIInChI=1S/C23H33N3O4/c1-3-5-7-15-21(27)25-20(17-18-12-8-6-9-13-18)22(28)26-19(14-10-11-16-24)23(29)30-4-2/h1,6,8-9,12-13,19-20H,4-5,7,10-11,14-17,24H2,2H3,(H,25,27)(H,26,28)/t19-,20+/m0/s1
InChIKeyAPHCBMBJDRGKBE-VQTJNVASSA-N
XLogP1.69
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-amino-2-[[2-[[2-(hex-5-ynoylamino)acetyl]amino]acetyl]amino]hexanoate
CID 166678358
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 11434614
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]pent-4-ynoyl]amino]hexanamide
CID 66553879

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate?
The IUPAC name of ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate (CID 146283387) is ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate.
What is the SMILES notation for ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate?
The canonical SMILES for ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate is C#CCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)OCC.
What is the InChIKey of ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate?
The InChIKey is APHCBMBJDRGKBE-VQTJNVASSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-3-5-7-15-21(27)25-20(17-18-12-8-6-9-13-18)22(28)26-19(14-10-11-16-24)23(29)30-4-2/h1,6,8-9,12-13,19-20H,4-5,7,10-11,14-17,24H2,2H3,(H,25,27)(H,26,28)/t19-,20+/m0/s1.
What are the key properties of ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate?
ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate has a molecular weight of 415.53 g/mol, XLogP of 1.69, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate is sourced from PubChem (CID 146283387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).