(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid

C25H32N2O5 — CID 56925538

IUPAC(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid
SMILESC[C@H](CN[C@H](C(=O)O)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O5/c1-18(16-27-23(24(28)29)21-13-14-21)32-22-12-6-5-10-20(22)11-7-15-26-25(30)31-17-19-8-3-2-4-9-19/h2-6,8-10,12,18,21,23,27H,7,11,13-17H2,1H3,(H,26,30)(H,28,29)/t18-,23+/m1/s1
InChIKeyDCDUKSOVMDHWAQ-JPYJTQIMSA-N
MW440.54 g/mol
LogP3.77
Rot. Bonds13

About (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid

(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid (PubChem CID 56925538) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid
PubChem CID56925538
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid
SMILESC[C@H](CN[C@H](C(=O)O)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O5/c1-18(16-27-23(24(28)29)21-13-14-21)32-22-12-6-5-10-20(22)11-7-15-26-25(30)31-17-19-8-3-2-4-9-19/h2-6,8-10,12,18,21,23,27H,7,11,13-17H2,1H3,(H,26,30)(H,28,29)/t18-,23+/m1/s1
InChIKeyDCDUKSOVMDHWAQ-JPYJTQIMSA-N
XLogP3.77
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride
CID 161285935
(2S)-2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid
CID 70828515
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
CID 123365033
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid (CID 56925538) is (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid is C[C@H](CN[C@H](C(=O)O)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid?
The InChIKey is DCDUKSOVMDHWAQ-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-18(16-27-23(24(28)29)21-13-14-21)32-22-12-6-5-10-20(22)11-7-15-26-25(30)31-17-19-8-3-2-4-9-19/h2-6,8-10,12,18,21,23,27H,7,11,13-17H2,1H3,(H,26,30)(H,28,29)/t18-,23+/m1/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid?
(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid has a molecular weight of 440.54 g/mol, XLogP of 3.77, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid is sourced from PubChem (CID 56925538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).