methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate

C22H27N3O6 — CID 91032523

IUPACmethyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1NC(=O)[C@@H](N)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c1-29-20(26)15-30-19-12-6-5-11-18(19)25-21(27)17(23)10-7-13-24-22(28)31-14-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15,23H2,1H3,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyLPVGGJCWQFPRQP-KRWDZBQOSA-N
MW429.47 g/mol
LogP2.21
Rot. Bonds11

About methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate

methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate (PubChem CID 91032523) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate
PubChem CID91032523
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Namemethyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1NC(=O)[C@@H](N)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c1-29-20(26)15-30-19-12-6-5-11-18(19)25-21(27)17(23)10-7-13-24-22(28)31-14-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15,23H2,1H3,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyLPVGGJCWQFPRQP-KRWDZBQOSA-N
XLogP2.21
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
methyl 2-[3-[[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]phenyl]acetate
CID 140515450
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate
CID 86659466
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
methyl 2-[2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenoxy]acetate
CID 171857210
benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
CID 131722058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate (CID 91032523) is methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate is COC(=O)COc1ccccc1NC(=O)[C@@H](N)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate?
The InChIKey is LPVGGJCWQFPRQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-29-20(26)15-30-19-12-6-5-11-18(19)25-21(27)17(23)10-7-13-24-22(28)31-14-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15,23H2,1H3,(H,24,28)(H,25,27)/t17-/m0/s1.
What are the key properties of methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate?
methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate has a molecular weight of 429.47 g/mol, XLogP of 2.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]phenoxy]acetate is sourced from PubChem (CID 91032523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).