hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride

C19H29ClN2O4 — CID 66847088

IUPAChydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
SMILESC=CCOc1ccc(C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)OC)cc1.[Cl-].[H+]
InChIInChI=1S/C19H28N2O4.ClH/c1-5-10-25-15-8-6-14(7-9-15)12-16(20)18(22)21-17(11-13(2)3)19(23)24-4;/h5-9,13,16-17H,1,10-12,20H2,2-4H3,(H,21,22);1H/t16-,17-;/m0./s1
InChIKeyDUWQJCCERSWDFG-QJHJCNPRSA-N
MW384.90 g/mol
LogP-1.06
Rot. Bonds10

About hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride

hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride (PubChem CID 66847088) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride.

Molecular Properties

Compound Namehydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
PubChem CID66847088
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Namehydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
SMILESC=CCOc1ccc(C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)OC)cc1.[Cl-].[H+]
InChIInChI=1S/C19H28N2O4.ClH/c1-5-10-25-15-8-6-14(7-9-15)12-16(20)18(22)21-17(11-13(2)3)19(23)24-4;/h5-9,13,16-17H,1,10-12,20H2,2-4H3,(H,21,22);1H/t16-,17-;/m0./s1
InChIKeyDUWQJCCERSWDFG-QJHJCNPRSA-N
XLogP-1.06
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
CID 155436628
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoate
CID 66846969
CID 90277094
CID 90277094
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
(2S)-2-amino-4-methyl-N-[(2S)-1-[4-(2-methylpropoxy)phenyl]-3-oxobutan-2-yl]pentanamide
CID 142041291
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983521
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
(4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one
CID 160834749

Frequently Asked Questions

What is the IUPAC name of hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride?
The IUPAC name of hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride (CID 66847088) is hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride.
What is the SMILES notation for hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride?
The canonical SMILES for hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride is C=CCOc1ccc(C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)OC)cc1.[Cl-].[H+].
What is the InChIKey of hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride?
The InChIKey is DUWQJCCERSWDFG-QJHJCNPRSA-N. The full InChI is InChI=1S/C19H28N2O4.ClH/c1-5-10-25-15-8-6-14(7-9-15)12-16(20)18(22)21-17(11-13(2)3)19(23)24-4;/h5-9,13,16-17H,1,10-12,20H2,2-4H3,(H,21,22);1H/t16-,17-;/m0./s1.
What are the key properties of hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride?
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride has a molecular weight of 384.90 g/mol, XLogP of -1.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride is sourced from PubChem (CID 66847088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).